Browsing by Author "Mollaamin, F."

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A Comprehensive Overview of the Effects of Saffron Extract and Its Ingredients on Neurologic, Diabetes, Cardiovascular and Gastrointestinal Diseases: Biological Studies Using CRISPR-Cas9, Docking, Omics and Bioinformatics Approaches
(2023.01.01) Çeter, T.; Mollaamin, F.; Monajjemi, M.
Although the types of scientific tests used change over time, saffron intake has been found to reduce symptoms of diabetes, cholesterol, Alzheimer's, depression, and many other diseases. The purpose of this study was to provide safe and well-controlled clinical tests to clearly analyze the potential mechanisms of the effects of saffron. Biological markers after saffron use are measured in relationship with the predicted health results, so that the results of various studies can be compared and explicated. Since the natural propagation of saffron does not occur quickly and its corms can be manually dug up, separated and replanted, biotechnological methods can increase the ability to generate large amounts of various saffron compounds, such as crocin, picrocrocin, crocetin and safranal, in vitro. Since pathogenic plants cause crop losses in agriculture environment, Clustered Regularly Interspaced Short Palindromic Repeats (CRISPR)/CRISPR associated protein 9 (Cas9) can help with biotic and abiotic problems via a crop molecular reproduction plan, with improvement of the genes' responses to issues induced through viruses, fungi, and bacteria. Quantitative Structure Activity Relationship (QSAR) methods can be used for determining the maintenance times of ingredients for saffron extract through analyzing solid phase micro-extraction gas chromatography-mass spectrometry (SPMEGC-MS). QSAR is an accurate method for detecting relationships between the molecular properties of chemical reactions and biological systems. Bioinformatics tools can help the mechanism of the transcriptome of saffron based on the structural foundation of the flavor, color biogenesis, genomic establishment and biological gynoecium of saffron. The data extracted from bioinformatics websites can be used for constructing biological routes containing the biosynthesis of main ingredients of saffron, i.e., crocin, crocetin, safranal, picrocrocin. Omics-based technologies have been extensively discussed within biology and can be used for saffron. These studies have given rise to concepts for the better understanding of saffron growth and its therapeutic action. Molecular docking simulation has also been discussed to find the location of safranal inside lysozyme. The interaction of safranal with molecular biology was discussed by mixing approaches including CRISPR/Cas9, docking, bioinformatics and omics. This provides a new approach that is in with the results obtained
A technique of a "lab-on-a-chip" for developing a novel biosensor in viewpoint of health-care (PHC) applications and biological regulator sensors
(2024.01.01) Monajjemi, M.; Mollaamin, F.
PurposeRecently, powerful instruments for biomedical engineering research studies, including disease modeling, drug designing and nano-drug delivering, have been extremely investigated by researchers. Particularly, investigation in various microfluidics techniques and novel biomedical approaches for microfluidic-based substrate have progressed in recent years, and therefore, various cell culture platforms have been manufactured for these types of approaches. These microinstruments, known as tissue chip platforms, mimic in vivo living tissue and exhibit more physiologically similar vitro models of human tissues. Using lab-on-a-chip technologies in vitro cell culturing quickly caused in optimized systems of tissues compared to static culture. These chipsets prepare cell culture media to mimic physiological reactions and behaviors.Design/methodology/approachThe authors used the application of lab chip instruments as a versatile tool for point of health-care (PHC) applications, and the authors applied a current progress in various platforms toward biochip DNA sensors as an alternative to the general bio electrochemical sensors. Basically, optical sensing is related to the intercalation between glass surfaces containing biomolecules with fluorescence and, subsequently, its reflected light that arises from the characteristics of the chemical agents. Recently, various techniques using optical fiber have progressed significantly, and researchers apply highlighted remarks and future perspectives of these kinds of platforms for PHC applications.FindingsThe authors assembled several microfluidic chips through cell culture and immune-fluorescent, as well as using microscopy measurement and image analysis for RNA sequencing. By this work, several chip assemblies were fabricated, and the application of the fluidic routing mechanism enables us to provide chip-to-chip communication with a variety of tissue-on-a-chip. By lab-on-a-chip techniques, the authors exhibited that coating the cell membrane via poly-dopamine and collagen was the best cell membrane coating due to the monolayer growth and differentiation of the cell types during the differentiation period. The authors found the artificial membrane, through coating with Collagen-A, has improved the growth of mouse podocytes cells-5 compared with the fibronectin-coated membrane.Originality/valueThe authors could distinguish the differences across the patient cohort when they used a collagen-coated microfluidic chip. For instance, von Willebrand factor, a blood glycoprotein that promotes hemostasis, can be identified and measured through these type-coated microfluidic chips.
A technique of a “lab-on-a-chip” for developing a novel biosensor in viewpoint of health-care (PHC) applications and biological regulator sensors
(Emerald Publishing, 2024) Monajjemi, M.; Mollaamin, F.
Purpose: Recently, powerful instruments for biomedical engineering research studies, including disease modeling, drug designing and nano-drug delivering, have been extremely investigated by researchers. Particularly, investigation in various microfluidics techniques and novel biomedical approaches for microfluidic-based substrate have progressed in recent years, and therefore, various cell culture platforms have been manufactured for these types of approaches. These microinstruments, known as tissue chip platforms, mimic in vivo living tissue and exhibit more physiologically similar vitro models of human tissues. Using lab-on-a-chip technologies in vitro cell culturing quickly caused in optimized systems of tissues compared to static culture. These chipsets prepare cell culture media to mimic physiological reactions and behaviors. Design/methodology/approach: The authors used the application of lab chip instruments as a versatile tool for point of health-care (PHC) applications, and the authors applied a current progress in various platforms toward biochip DNA sensors as an alternative to the general bio electrochemical sensors. Basically, optical sensing is related to the intercalation between glass surfaces containing biomolecules with fluorescence and, subsequently, its reflected light that arises from the characteristics of the chemical agents. Recently, various techniques using optical fiber have progressed significantly, and researchers apply highlighted remarks and future perspectives of these kinds of platforms for PHC applications. Findings: The authors assembled several microfluidic chips through cell culture and immune-fluorescent, as well as using microscopy measurement and image analysis for RNA sequencing. By this work, several chip assemblies were fabricated, and the application of the fluidic routing mechanism enables us to provide chip-to-chip communication with a variety of tissue-on-a-chip. By lab-on-a-chip techniques, the authors exhibited that coating the cell membrane via poly-dopamine and collagen was the best cell membrane coating due to the monolayer growth and differentiation of the cell types during the differentiation period. The authors found the artificial membrane, through coating with Collagen-A, has improved the growth of mouse podocytes cells-5 compared with the fibronectin-coated membrane. Originality/value: The authors could distinguish the differences across the patient cohort when they used a collagen-coated microfluidic chip. For instance, von Willebrand factor, a blood glycoprotein that promotes hemostasis, can be identified and measured through these type-coated microfluidic chips.
Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT
(2024.01.01) Mollaamin, F.; Monajjemi, M.
The electronic, magnetic, and thermodynamic properties of alkali/alkaline earth metal ion-adsorbed gallium nitride nanocage (Ga5N10_NC) have been investigated using density functional theory. The results denote that alkali/alkaline earth-metal ion-adsorbed Ga5N10_NC systems are stable compounds, with the most stable adsorption site being the center of the cage ring. The partial density of states (PDOS) can estimate a certain charge assembly between Li+, Na+, K+/ Be2+, Mg2+, Ca2+ and Ga5N10_NC which indicate the complex dominant of metallic features as: Ca2+ > Mg2+ > Be2+ >> K+ > Na+ > Li+. For confirmation of magnetic-alignment of Ga5N10_NC, monovalent (M+) and divalent (M2+) metal ions were added to the sample to measure the effects of metals on the magnetic-alignment properties of Ga5N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that both M+ and M2+ can be optimized to achieve optimal alignment of nanocage in the presence of an applied magnetic field; however, chemical shift anisotropy spans for Ca2+- and Mg2+-containing samples is due to Ca2+ and Mg2+ ions binding to Ga5N10_NC. Regarding IR spectroscopy, Li+@ Ga5N10_NC and Be2+@ Ga5N10_NC with more electronegativity appear the most fluctuations through adsorption process. Moreover, based on NQR analysis, Ca2+ has shown a different graph of electric potential during trapping in Ga5N10_NC compared to other metal cations. Based on the results of triangle G(R)(0) amounts in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: K+>Na+> Li+ in alkali metals and Ca2+>Mg2+> Be2+ in alkaline earth metals.
Adsorption ability of Ga5N10 nanomaterial for removing metal ions contamination from drinking water by DFT
(John Wiley and Sons Inc, 2024) Mollaamin, F.; Monajjemi, M.
The electronic, magnetic, and thermodynamic properties of alkali/alkaline earth metal ion-adsorbed gallium nitride nanocage (Ga5N10_NC) have been investigated using density functional theory. The results denote that alkali/alkaline earth-metal ion-adsorbed Ga5N10_NC systems are stable compounds, with the most stable adsorption site being the center of the cage ring. The partial density of states (PDOS) can estimate a certain charge assembly between Li+, Na+, K+/ Be2+, Mg2+, Ca2+ and Ga5N10_NC which indicate the complex dominant of metallic features as: Ca2+ > Mg2+ > Be2+ >> K+ > Na+ > Li+. For confirmation of magnetic-alignment of Ga5N10_NC, monovalent (M+) and divalent (M2+) metal ions were added to the sample to measure the effects of metals on the magnetic-alignment properties of Ga5N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that both M+ and M2+ can be optimized to achieve optimal alignment of nanocage in the presence of an applied magnetic field; however, chemical shift anisotropy spans for Ca2+– and Mg2+–containing samples is due to Ca2+ and Mg2+ ions binding to Ga5N10_NC. Regarding IR spectroscopy, Li+@ Ga5N10_NC and Be2+@ Ga5N10_NC with more electronegativity appear the most fluctuations through adsorption process. Moreover, based on NQR analysis, Ca2+ has shown a different graph of electric potential during trapping in Ga5N10_NC compared to other metal cations. Based on the results of (Formula presented.) amounts in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: K+>Na+> Li+ in alkali metals and Ca2+>Mg2+> Be2+ in alkaline earth metals
B5N10 Nanocarrier Functionalized with Al, C, Si Atoms: A Drug Delivery Method for Infectious Disease Remedy
(LIDSEN Publishing Inc, 2024) Mollaamin, F.; Monajjemi, M.
As proof has recommended a close connection between COVID-19 and neurodegenerative disorders, this article aims to investigate the chloroquine (CLQ) drug as the SARS-CoV-2’s primary protease, which can prevent in vitro viral duplication of all diverse experiments to present. CLQ is an anti-viral drug enlarged by Pfizer, which can operate as an orally effective 3C-like protease inhibitor. In this study, CLQ has been assessed for its effectiveness against coronavirus by trapping it within a boron nitride nanocage (B5N10_NC) functionalized with specific atoms for drug delivery. This procedure relies on the principle of direct electron transfer and can be elucidated using density functional theory (DFT) in quantum mechanics methods. It was performed the theoretical method of the B3LYP/6-311+G(d,p) to account for the aptitude of B5N10_NC for grabbing CLQ drug via density of electronic states, nuclear quadrupole resonance, nuclear magnetic resonance, and thermodynamic specifications. Finally, the resulting amounts illustrated that using B5N10_NC functionalized with aluminum (Al), carbon (C), and silicon (Si) for adsorbing CLQ drug towards formation of CLQ@Al–B4N10_NC, CLQ@C–B4N10_NC, CLQ@Si–B4N10_NC might provide the reasonable formula in drug delivery technique which can be fulfilled by quantum mechanics computations due to physicochemical properties of PDOS, NMR, NQR, and IR spectrum. An overview of recent developments in nanocage-based drug delivery systems will be provided, including the design of nanocages and atom-doped nanocages.
Bio-Sensing of [S & N]–Heterocyclic Carbene Corrosion Inhibitors by Sn–Embellished on the Al-Mg Crystal Surface: A DFT Study
(AMG Transcend Association, 2024) Mollaamin, F.; Naghsh, F.; Soofi, N.S.; Zare, K.
The partial electron density states (PDOS) have described an obvious charge accumulation between the Al–Mg alloy and the doped atom of Sn through the recognition of the conduction band region. The physicochemical properties of adsorption on the nanosurface are one of the fundamental parameters for determining and choosing the Langmuir adsorption through IR, NMR, UV-VIS, and HOMO/LUMO and charge distribution results. Therefore, in this article, the ONIOM approach has been performed with a three-layered level of the high level of DFT method using EPR-III, 6-31+G (d,p) and LANL2DZ basis sets by the physicochemical software of Gaussian 16 revision C.01, a medium semi-active part that includes important electronic contributions, and a low-level part that has been handled using MM2 force field approaches. Comparing to (Formula presented) amounts approved a good agreement among computed results, as well as the correctness of the selected isotherm for the adsorption process of benzotriazole → Al-Mg-Sn, 2-mercaptobenzothiazole→ Al-Mg-Sn, 8-hydroxyquinoline → Al-Mg-Sn, and 3-amino-1, 2, 4-triazole-5-thiol → Al-Mg-Sn. The infrared spectra for each of these inhibitor-metal alloy surface have been introduced in the frequency range around 500cm-1-4500cm-1 for benzotriazole → Al-Mg-Sn, 2-mercaptobenzothiazole → Al-Mg-Sn, 8-hydroxyquinoline → Al-Mg-Sn and 3-amino-1, 2, 4-triazole-5-thiol → Al-Mg-Sn with the sharpest peak approximately around 1750cm-1 for benzotriazole → Al-Mg-Sn, 2000cm-1 for 2-mercaptobenzothiazole → Al-Mg-Sn, 3000cm-1 for 8-hydroxyquinoline → Al-Mg-Sn and 3900cm-1 for 3-amino-1, 2, 4-triazole-5-thiol → Al-Mg-Sn. Nuclear magnetic resonance has certainly focused on aluminum shielding in the intra-atomic interaction with aluminum, magnesium, and silicon and simultaneously interatomic interaction with other atoms in organic inhibitors through a variety of high, medium, and low layers of ONIOM methods. Al-Sn(14), Al-Sn(19), and Al-Sn(21) in the Al-Mg-Sn alloy surface with the highest fluctuation in the shielding tensors of NMR spectrum generated by intra-atomic interaction direct us to the most influence in the neighbor atoms generated by interatomic reactions of N→Al, O→ Al, S→ Al through the coating and adsorbing process of Langmuir adsorption. Moreover, based on the computed amounts of UV-VIS spectra for benzotriazole, mercaptobenzothiazole, 8-hydroxyquinoline and 3-amino-1, 2, 4-triazole-5-thiol adsorbed on the Al-Mg-Sn alloy surface, there are maximum adsorption bands between 500nm-2000nm wavelengths for these organic heterocyclic inhibitors joint metal alloy which has illustrated a certain peak with approximately 1000nm wavelength.
Boron nitride doped with transition metals for carbon monoxide detection: a promising nanosensor for air cleaning
(2024.01.01) Mollaamin, F.; Monajjemi, M.
Purpose - This study aims to investigate the potential of the decorated boron nitride nanocage (BNNc) with transition metals for capturing carbon monoxide (CO) as a toxic gas in the air. Design/methodology/approach - BNNc was modeled in the presence of doping atoms of titanium (Ti), vanadium (V), chromium (Cr), cobalt (Co), copper (Cu) and zinc (Zn) which can increase the gas sensing ability of BNNc. In this research, the calculations have been accomplished by CAM-B3LYP-D3/EPR-3, LANL2DZ level of theory. The trapping of CO molecules by (Ti, V, Cr, Co, Cu, Zn)-BNNc has been successfully incorporated because of binding formation consisting of C -> Ti, C -> V, C -> Cr, C -> Co, C -> Cu, C -> Zn. Findings - Nuclear quadrupole resonance data has indicated that Cu-doped or Co-doped on pristine BNNc has high fluctuations between Bader charge versus electric potential, which can be appropriate options with the highest tendency for electron accepting in the gas adsorption process. Furthermore, nuclear magnetic resonance spectroscopy has explored that the yield of electron accepting for doping atoms on the (Ti, V, Cr, Co, Cu, Zn)-BNNc in CO molecules adsorption can be ordered as follows: Cu > Co >> Cr > Zn V-similar to> Ti that exhibits the strength of the covalent bond between Ti, V, Cr, Co, Cu, Zn and CO. In fact, the adsorption of CO gas molecules can introduce spin polarization on the (Ti, V, Cr, Co, Cu, Zn)-BNNc which specifies that these surfaces may be used as magnetic-scavenging surface as a gas detector. Gibbs free energy based on IR spectroscopy for adsorption of CO molecules adsorption on the (Ti, V, Cr, Co, Cu, Zn)-BNNc have exhibited that for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr, Co, Cu, Zn can be considered as: CO -> Cu-BNNc >> CO -> Co-BNNc > CO -> Cr-BNNc > CO -> V-BNNc > CO -> Zn-BNNc > CO -> Ti-BNNc. Originality/value - This study by using materials modeling approaches and decorating of nanomaterials with transition metals is supposed to introduce new efficient nanosensors in applications for selective sensing of carbon monoxide.
Coating of Al–X (X = Mg, Ga, Si) Alloys Nanosurface with Organic Corrosion Inhibitors Using TD-DFT Approach: Intra-Atomic and Interatomic Investigation through Langmuir Adsorption Study
(Pleiades Publishing, 2023) Mollaamin, F.; Monajjemi, M.
The adsorption analysis of some organic inhibitors consisting of benzotriazole, 8-hydroxyquinoline, 2-mercaptobenzothiazole onto aluminum alloy surface based on optimized coordination of binding on the Al–X (Mg, Ga, Si) surface has been accomplished. In this work, the ONIOM approach has been performed with a three-layered level of high level of DFT method using EPR-III, 6-31+G(d,p) and LANL2DZ basis sets by the physico-chemical software of Gaussian 16 revision C.01 program, a medium semi-active part that includes important electronic contributions, and a low level part that has been handled using MM2 force field approaches. The physico-chemical properties of adsorption -surface complexes are one of the principal parameters for determining and choosing the Langmuir adsorption through IR, NMR, UV–Vis, HOMO/LUMO and charge distribution results. Comparing to amounts approved a good agreement among computed results, as well as the correctness of the selected isotherm for the adsorption process of benzotriazole → Al–Mg, benzotriazole → Al–Ga, benzotriazole → Al–Si, 8-hydroxyquinoline → Al–Mg, 8- hydroxyquinoline → Al–Ga, 8-hydroxyquinoline → Al–Si, 2-mercaptobenzothiazole, 2-mercaptobenzothiazole → Al–Mg, 2-mercaptobenzothiazole → Al–Ga, and 2-mercaptobenzothiazole → Al–Si. Nuclear magnetic resonance has certainly has focused on the aluminum shielding in the intra-atomic interaction with magnesium, gallium and silicon and simultaneously interatomic interaction with other atoms in organic inhibitors through variety of high, medium and low layers of ONIOM method. Al–Si with highest fluctuation in the shielding tensors of NMR spectrum generated by intra-atomic interaction leads us to the most influence in the neighbor atoms generated by interatomic reaction. Moreover, based on the computed amounts of UV–Vis spectra for benzotriazole, 8-hydroxyquinoline and 2-mercaptobenzothiazole adsorb on the Al(111)- alloy surface, there are maximum adsorption bands between 200–280 nm for benzotriazole, 225–350 nm for 8-hydroxyquinoline and 210–280 nm for 2-mercaptobenzothiazole, respectively; and maximum adsorption bands for benzotriazole, 8-hydroxyquinoline, and 2-mercaptobenzothiazole has observed around 230, 300, and 240 nm, respectively
Coating of Al-X (X = Mg, Ga, Si) Alloys Nanosurface with Organic Corrosion Inhibitors Using TD-DFT Approach: Intra-Atomic and Interatomic Investigation through Langmuir Adsorption Study
(2023.01.01) Mollaamin, F.; Monajjemi, M.
The adsorption analysis of some organic inhibitors consisting of benzotriazole, 8-hydroxyquinoline, 2-mercaptobenzothiazole onto aluminum alloy surface based on optimized coordination of binding on the Al-X (Mg, Ga, Si) surface has been accomplished. In this work, the ONIOM approach has been performed with a three-layered level of high level of DFT method using EPR-III, 6-31+G(d,p) and LANL2DZ basis sets by the physico-chemical software of Gaussian 16 revision C.01 program, a medium semi-active part that includes important electronic contributions, and a low level part that has been handled using MM2 force field approaches. The physico-chemical properties of adsorption -surface complexes are one of the principal parameters for determining and choosing the Langmuir adsorption through IR, NMR, UV-Vis, HOMO/LUMO and charge distribution results. Comparing to Delta G(ads)degrees amounts approved a good agreement among computed results, as well as the correctness of the selected isotherm for the adsorption process of benzotriazole -> Al-Mg, benzotriazole -> Al-Ga, benzotriazole -> Al-Si, 8-hydroxyquinoline -> Al-Mg, 8-hydroxyquinoline -> Al-Ga, 8-hydroxyquinoline -> Al-Si, 2-mercaptobenzothiazole, 2-mercaptobenzothiazole -> Al-Mg, 2-mercaptobenzothiazole -> Al-Ga, and 2-mercaptobenzothiazole -> Al-Si. Nuclear magnetic resonance has certainly has focused on the aluminum shielding in the intra-atomic interaction with magnesium, gallium and silicon and simultaneously interatomic interaction with other atoms in organic inhibitors through variety of high, medium and low layers of ONIOM method. Al-Si with highest fluctuation in the shielding tensors of NMR spectrum generated by intra-atomic interaction leads us to the most influence in the neighbor atoms generated by interatomic reaction. Moreover, based on the computed amounts of UV-Vis spectra for benzotriazole, 8-hydroxyquinoline and 2-mercaptobenzothiazole adsorb on the Al(111)-alloy surface, there are maximum adsorption bands between 200-280 nm for benzotriazole, 225-350 nm for 8-hydroxyquinoline and 210-280 nm for 2-mercaptobenzothiazole, respectively; and maximum adsorption bands for benzotriazole, 8-hydroxyquinoline, and 2-mercaptobenzothiazole has observed around 230, 300, and 240 nm, respectively.
Competitive Intracellular Hydrogen-Nanocarrier Among Aluminum, Carbon, or Silicon Implantation: a Novel Technology of Eco-Friendly Energy Storage using Research Density Functional Theory
(2024.01.01) Mollaamin, F.
This work proposes that metallic, nonmetallic, metalloid as a semiconductor can be examined through doping on the pristine boron nitride nanocell (B5N10_NC) for ameliorating the adsorption potential of the nanosurface towards designing the energy storage device. Hydrogen adsorption by using X (X=Al, C, Si)-doped B5N10_NC have been investigated using density functional theory. The partial density of states can evaluate a determined charge assembly between hydrogen molecules and X-B4N10_NC which indicates the competition among dominant complexes of metallic (Al), nonmetallic (C), metalloid/semiconductor (Si). Based on nuclear quadrupole resonance analysis, carbon-doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge on doping atoms including C, Si, and Al including 0.1167, 1.0620, and 1.1541 coulomb in H-2@C-B4N10_NC, H-2@Si-B4N10_NC, and H-2@Al-B4N10_NC, respectively, can be an appropriate option with the highest tendency for electron accepting in the adsorption process. Furthermore, the reported results of nuclear magnetic resonance spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X-B4N10_NC through H-2 adsorption can be ordered as: Si approximate to Al > C that exhibits the strength of covalent bond between aluminum, carbon, silicon, and hydrogen atoms. In fact, the adsorption of H-2 molecules can introduce spin polarization on the X-B4N10_NC which specifies that these surfaces may be employed as magnetic adsorbent surface. Regarding IR spectroscopy, doped nanocells of H-2@Si-B4N10_NC approximate to H-2@Al-B4N10_NC > H-2@C-B4N10_NC, respectively, have the most fluctuations and the highest adsorption tendency for hydrogen molecules which can address specific questions on the individual effect of charge carriers (hydrogen molecule-nanocell), as well as doping atoms on the overall structure. Based on the results of Delta G(R)(degrees) amounts in this research, the maximum efficiency of Al, C, Si atoms doping of B5N10_NC for H-2 molecules adsorption depends on the covalent bond between hydrogen atoms and X-B4N10_NC as a potent sensor for hydrogen storage. Finally, high selectivity of atom-doped on boron nitride nanocell for H-2 molecules adsorption has been resulted as: H-2@Si-B4N10_NC > H-2@Al-B4N10_NC >> H-2@C-B4N10_NC. Our findings prepare important visions into the potential of employing X (X = Al, C, Si)-B4N10 nanocells in hydrogen-based energy-storage approaches. The results denote that H-2@X-B4N10_NC are stable compounds, with the most stable adsorption site being the center of the cage ring.
Determination of GaN nanosensor for scavenging of toxic heavy metal ions (Mn2+, Zn2+, Ag+, Au3+, Al3+, Sn2+) from water: Application of green sustainable materials by molecular modeling approach
(Elsevier B.V., 2024) Mollaamin, F.; Monajjemi, M.
Gallium nitride nanocage (GaN_NC) can select toxic heavy metals from water. Therefore, it has been found a selective competition for metal cations in the GaN_NC. The electromagnetic and thermodynamic attributes of heavy metals cations-trapped gallium nitride nanocage (GaN_NC) was depicted by material modeling. The data display that heavy metals cations-trapped in the GaN_NC system are resistant materials, with the firm adsorption zone in the center of the cage. Furthermore, charge transfer from GaN_NC to the heavy metals cations demonstrates clear n-type adsorbing manner. The encapsulation of heavy metals cations occurs via chemisorption. In this article, the behavior of trapping of heavy metal ions of Mn2+, Zn2+, Ag+, Au3+, Al3+ and Sn2+ by gallium nitride nanocone for sensing the water metal cations was observed. The nature of covalent features for these complexes has represented the analogous energy amount and vision of the PDOS for the p states of N and d states of heavy metal cations of Mn2+, Zn2+, Ag+, Au3+, Al3+ and Sn2+ through water treatment. The partial density of states (PDOS) can also evaluate an appointed charge group between Mn2+, Zn2+, Ag+, Au3+, Al3+, Sn2+ and GaN_NC which indicate the most stable complex of metallic visage and a certain degree of covalent specifications between heavy metals cations and gallium nitride nanocage. Furthermore, the NMR analysis indicated the notable peaks surrounding metal elements of Mn2+, Zn2+, Ag+, Au3+, Al3+ and Sn2+ through the trapping in the GaN_NC during ion detection and removal from water; however, it can be seen some fluctuations in the chemical shielding treatment of isotropic and anisotropy tensors. Based on the results in this research, the selectivity of metal ion adsorption by gallium nitride nanocage (ion sensor) has been approved as: Ag+ ˃ Au3+ ˃ Mn2+ ≫ Zn2+ ˃ Sn2+ ˃ Al3+. Using quantum theory of atoms in molecules (QTAIMs) method, intermolecular interactions and corresponding parameters at critical bonding points were also investigated.
Determination of SWCNT biosensor for bisphosphonate–2X(X = Mg2+, Ca2+, Sr2+) delivery in bone cell through electromagnetic and thermodynamic analysis using QM/MC methods
(Emerald Publishing, 2024) Mollaamin, F.; Monajjemi, M.
Purpose: Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active toward producing the chelated complexes through drug design method. BP agents have attracted much attention for the clinical treatment of some skeletal diseases depicted by enhancing of osteoclast-mediated bone resorption. Design/methodology/approach: In this work, it has been accomplished the CAM-B3LYP/6–311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing alendronate, ibandronate, neridronate and pamidronate chelated to two metal cations of 2Mg2+, 2Ca2+, 2Sr2+ through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data has explained that the feasibility of using SWCNT and BP agents becomes the norm in metal chelating of drug delivery system which has been selected through alendronate → 2X, ibandronate → 2X, neridronate → 2X and pamidronate → 2X (X = Mg2+/Ca2+/Sr2+) complexes. Findings: The thermodynamic results have exhibited that the substitution of 2Ca2+ cation by 2Sr2+ cation in the structure of bioactive glasses can be efficient for treating vertebral complex fractures. However, it has been observed the most fluctuation in the Gibbs free energy for BPs → 2Sr2+ at 300 K. Furthermore, Monte Carlo simulation has resulted by increasing the dielectric constant in the aqueous medium can enhance the stability and efficiency of BP drugs for preventing the loss of bone density and treating the osteoporosis. Originality/value: According to this research, by incorporation of chelated 2Mg2+, 2Ca2+ and 2Sr2+ cations to BP drugs adsorbed onto (5, 5) armchair SWCNT, the network compaction would increase owing to the larger atomic radius of Sr2+ cation rather than Ca2+ and Mg2+, respectively.
Determination of SWCNT biosensor for bisphosphonate-2X(X = Mg2+, Ca2+, Sr2+) delivery in bone cell through electromagnetic and thermodynamic analysis using QM/MC methods
(2024.01.01) Mollaamin, F.; Monajjemi, M.
Purpose- Bisphosphonate (BP) medications can be applied to prohibit the damage of bone density and the remedy of bone illnesses such as osteoporosis. As the metal chelating of phosphonate groups are nearby large with six O atoms possessing the high negative charge, these compounds are active toward producing the chelated complexes through drug design method. BP agents have attracted much attention for the clinical treatment of some skeletal diseases depicted by enhancing of osteoclast-mediated bone resorption. Design/methodology/approach- In this work, it has been accomplished the CAM-B3LYP/6-311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing alendronate, ibandronate, neridronate and pamidronate chelated to two metal cations of 2Mg(2+), 2Ca(2+), 2Sr(2+) through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data has explained that the feasibility of using SWCNT and BP agents becomes the norm in metal chelating of drug delivery system which has been selected through alendronate -> 2X, ibandronate -> 2X, neridronate -> 2X and pamidronate -> 2X (X = Mg2+/Ca2+/Sr2+) complexes. Findings- The thermodynamic results have exhibited that the substitution of 2Ca(2+) cation by 2Sr(2+) cation in the structure of bioactive glasses can be efficient for treating vertebral complex fractures. However, it has been observed the most fluctuation in the Gibbs free energy for BPs -> 2Sr(2+) at 300 K. Furthermore, Monte Carlo simulation has resulted by increasing the dielectric constant in the aqueous medium can enhance the stability and efficiency of BP drugs for preventing the loss of bone density and treating the osteoporosis. Originality/value- According to this research, by incorporation of chelated 2Mg(2+), 2Ca(2+) and 2Sr(2+) cations to BP drugs adsorbed onto (5, 5) armchair SWCNT, the network compaction would increase owing to the larger atomic radius of Sr2+ cation rather than Ca2+ and Mg2+, respectively.
Development of Solid-State Lithium-Ion Batteries (LIBs) to Increase Ionic Conductivity through Interactions between Solid Electrolytes and Anode and Cathode Electrodes
(Multidisciplinary Digital Publishing Institute (MDPI), 2024) Monajjemi, M.; Mollaamin, F.
Although in general ions are not able to migrate in the solid-state position due to rigid skeletal structure, in some solid electrolytes with a low energy barrier and high ionic conductivities, these ion transition can occur. In this work, we considered several solid electrolytes including lithium phosphorus oxy-nitride (LIPON), a lithium super-ionic conductor (SILICON), and thio-LISICON. For the fabrication and characterization of the solid electrolyte’s fabrication, we used a single-step ball milling (SSBM) procedure. Through this research on all-solid-state rechargeable lithium-ion batteries, our target is to discuss solving several problems in solid LIBs that have recently escalated due to raised concerns relating to safety hazards such as solvent leakage and the flammability of the liquid electrolytes used for commercial LIBs. Through this research, we tested the conductivity amounts of various substrates containing amorphous glass, SSBM, and glass-ceramic samples. Obviously, the SSBM glass-ceramics increased the conductivity, and we also found that the values for conductivity attained by SSBM were higher than those values for glass-ceramics. Using an SSBM technique, silicon nanoparticles were used as an anode material and it was found that the charge and discharge curves in the battery cell cycled between 0.009 and 1.45 V versus Li+/Li at a current density of 210 mA g−1 at room temperature. Since high resistance causes degradation between the cathode material (LiCoO2) and the solid electrolyte, we added GeS2 and SiS2 to the Li2S-P2S5 system to obtain higher conductivities and better stability of the electrode–electrolyte interface.
Effect of Al, C and Si doping in boron nitride nanocages (B5N10-NC) to enhance the adsorption of environmental toxic gases: simulation technique in a high-performance gas sensor
(2024) Mollaamin, F.
The electronic, magnetic and thermodynamic properties of adsorption of toxic gases, including NO, NO2, and N2O molecules, by using boron nitride nanocages (B5N10_NC) doped with aluminum (Al), carbon (C), and silicon (Si) have been investigated using density functional theory (DFT). Based on nuclear quadrupole resonance (NQR) analysis, C-doped on B5N10_NC has shown the lowest fluctuation in electric potential and the highest negative atomic charge in NO@C-B4N10_NC, NO2@C-B4N10_NC, and N2O@C-B4N10_NC. Furthermore, the reported results of NMR spectroscopy have exhibited that the yield of electron accepting for doping atoms on the X-B4N10_NC through gas molecules adsorption can be ordered as Si > Al > C. Based on the results of (Delta G degrees ads) amounts in this research, the maximum efficiency of Al, C, and Si atoms doping of B5N10_NC for gas molecules adsorption depends on the covalent bond between NO, NO2, N2O molecules and X-B4N10_NC as a potent sensor for air pollution elimination.
Effect of Implanted Titanium, Vanadium or Chromium on Boron Nitride Surface for Increasing Carbon Monoxide Adsorption: Designing Gas Sensor for Green Chemistry Future
(Pleiades Publishing, 2024) Mollaamin, F.; Monajjemi, M.
Abstract: Adsorption of toxic gas of carbon monoxide (CO) molecules by using transition metals (TM) of titanium (Ti), vanadium (V) or chromium (Cr)-doped boron nitride (B5N10) nanocage have been investigated using density functional theory. The partial density of states can evaluate a determined charge assembly between gas molecules and TM–B4N10 which indicates the competition among dominant complexes of Ti, V, Cr. Based on nuclear quadrupole resonance analysis, TM-doped on B5N10 has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.5883 (chromium), 0.6893 (vanadium) and 0.7499 coulomb (titanium), respectively, have presented the most tendency for being the electron acceptors. Furthermore, the reported results of nuclear magnetic resonance spectroscopy have exhibited that the yield of electron accepting for doping atoms on the TM–B4N10 through gas molecules adsorption can be ordered as: Cr > V > Ti that exhibits the strength of covalent bond between titanium, vanadium, chromium, and CO towards toxic gas removal from air. In fact, the adsorption of CO gas molecules can introduce spin polarization on the TM–B4N10 which specifies that these surfaces may be employed as magnetic scavenging surface as a gas detector. Regarding IR spectroscopy, doped nanocages of Ti–B4N10, V–B4N10, and Cr–B4N10, respectively, have the most fluctuations and the highest adsorption tendency for gas molecules which can address specific questions on the individual effect of charge carriers (gas molecule-nanocage), as well as doping atoms on the overall structure. Based on the results of amounts in this research, the maximum efficiency of Ti, V, Cr atoms doping of B5N10 for gas molecules adsorption depends on the covalent bond between CO molecules and TM–B4N10 as a potent sensor for air pollution removal. Therefore, for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr can be considered as: CO@Cr–B4N10 > CO@V–B4N10> CO@Ti–B4N10.
Effect of Implanted Titanium, Vanadium or Chromium on Boron Nitride Surface for Increasing Carbon Monoxide Adsorption: Designing Gas Sensor for Green Chemistry Future
(2024.01.01) Mollaamin, F.; Monajjemi, M.
Adsorption of toxic gas of carbon monoxide (CO) molecules by using transition metals (TM) of titanium (Ti), vanadium (V) or chromium (Cr)-doped boron nitride (B5N10) nanocage have been investigated using density functional theory. The partial density of states can evaluate a determined charge assembly between gas molecules and TM-B4N10 which indicates the competition among dominant complexes of Ti, V, Cr. Based on nuclear quadrupole resonance analysis, TM-doped on B5N10 has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.5883 (chromium), 0.6893 (vanadium) and 0.7499 coulomb (titanium), respectively, have presented the most tendency for being the electron acceptors. Furthermore, the reported results of nuclear magnetic resonance spectroscopy have exhibited that the yield of electron accepting for doping atoms on the TM-B4N10 through gas molecules adsorption can be ordered as: Cr > V > Ti that exhibits the strength of covalent bond between titanium, vanadium, chromium, and CO towards toxic gas removal from air. In fact, the adsorption of CO gas molecules can introduce spin polarization on the TM-B4N10 which specifies that these surfaces may be employed as magnetic scavenging surface as a gas detector. Regarding IR spectroscopy, doped nanocages of Ti-B4N10, V-B4N10, and Cr-B4N10, respectively, have the most fluctuations and the highest adsorption tendency for gas molecules which can address specific questions on the individual effect of charge carriers (gas molecule-nanocage), as well as doping atoms on the overall structure. Based on the results of Delta G(ads)(o) amounts in this research, the maximum efficiency of Ti, V, Cr atoms doping of B5N10 for gas molecules adsorption depends on the covalent bond between CO molecules and TM-B4N10 as a potent sensor for air pollution removal. Therefore, for a given number of carbon donor sites in CO, the stabilities of complexes owing to doping atoms of Ti, V, Cr can be considered as: CO@Cr-B4N10 > CO@V-B4N10> CO@Ti-B4N10.
Fabrication and characterization of model wireless biosensor-based electrochemical impedance spectroscopy (EIS) for detecting HER2 in plasma as therapeutics
(2024.01.01) Monajjemi, M.; Mollaamin, F.
PurposeEarly prediction of any type of cancer is important for the treatment of this type of disease, therefore, our target to evaluate whether monitoring early changes in plasma human epidermal growth factor receptor 2 (HER2) levels (using EIS), could help in the treatment of breast cancer or not? Human epidermal growth factor receptor 2 (HER2) overexpression is an important biomarker for treatment selection in earlier stages of cancers. The combined detection of the HER2 gene in plasma for blood cancer provides an important reference index for the prognosis of metastasis to other tissues. For this purpose, the authors fabricated and characterized a model wireless biosensor-based electrochemical impedance spectroscopy (EIS) for detecting HER2 plasma as therapeutics.Design/methodology/approachMost sensors generally are fabricated based on a connection between component of the sensors and the external circuits through wires. Although these types of sensors provide suitable sensitivities and also quick responses, the connection wires can be limited to the sensing ability in various devices approximately. Therefore, the authors designed a wireless sensor, which can provide the advantages of in vivo sensing and also long-distance sensing, quickly.FindingsThe biosensor structure was designed for detection of HER2, HER3 and HER-4 from lab-on-chip approach with six units of screen-printed electrode (SPE), which is built of an electrochemical device of gold/silver, silver/silver or carbon electrodes. The results exhibited that the biosensor is completely selective at low concentrations of the plasma and HER2 detection via the standard addition approach has a linearity plot, therefore, by using this type of biosensors HER2 in plasma can be detected.Originality/valueThis is then followed by detecting HER2 in real plasma using standard way which proved to have great linearity (R2 = 0.991) proving that this technique can be used to detect HER2 solution in real patients.
Fabrication and characterization of model wireless biosensor-based electrochemical impedance spectroscopy (EIS) for detecting HER2 in plasma as therapeutics
(Emerald Publishing, 2024) Monajjemi, M.; Mollaamin, F.
Purpose: Early prediction of any type of cancer is important for the treatment of this type of disease, therefore, our target to evaluate whether monitoring early changes in plasma human epidermal growth factor receptor 2 (HER2) levels (using EIS), could help in the treatment of breast cancer or not? Human epidermal growth factor receptor 2 (HER2) overexpression is an important biomarker for treatment selection in earlier stages of cancers. The combined detection of the HER2 gene in plasma for blood cancer provides an important reference index for the prognosis of metastasis to other tissues. For this purpose, the authors fabricated and characterized a model wireless biosensor-based electrochemical impedance spectroscopy (EIS) for detecting HER2 plasma as therapeutics. Design/methodology/approach: Most sensors generally are fabricated based on a connection between component of the sensors and the external circuits through wires. Although these types of sensors provide suitable sensitivities and also quick responses, the connection wires can be limited to the sensing ability in various devices approximately. Therefore, the authors designed a wireless sensor, which can provide the advantages of in vivo sensing and also long-distance sensing, quickly. Findings: The biosensor structure was designed for detection of HER2, HER3 and HER-4 from lab-on-chip approach with six units of screen-printed electrode (SPE), which is built of an electrochemical device of gold/silver, silver/silver or carbon electrodes. The results exhibited that the biosensor is completely selective at low concentrations of the plasma and HER2 detection via the standard addition approach has a linearity plot, therefore, by using this type of biosensors HER2 in plasma can be detected. Originality/value: This is then followed by detecting HER2 in real plasma using standard way which proved to have great linearity (R2 = 0.991) proving that this technique can be used to detect HER2 solution in real patients.