Browsing by Author "Shahriari S."

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An Aromaticity Study of Localized and Non-Localized Orbitals in (Formula presented.), and (Formula presented.) (n = 0, 1, 2) Rings
(2023-01-01) Monajjemi M.; Rafiee Y.; Mollaamin F.; Shahriari S.
Abstract: Several ions of (Formula presented.) rings in viewpoint of diatropic situation (aromatic) and also paratropic position (anti-aromatic) have been studied. By this work, it has been exhibited that some of these ion rings presented planar and some others exhibit a quasi-planar structures, due to Jahn–Teller and pseudo Jahn–Teller effects. Via this effort, we demonstrated that the global aromaticity or global anti-aromaticity can be assigned on the 4n + 2 (or 4n) electron counting rule for either π- or σ-electrons in the planar structures. In addition, the structures of these ions have been discussed computationally and confirmed via comparisons of experimental photoelectron spectrophotometry.
Delivery of some Trapped Metal Elements in the Boron Nitride Nanocone: Application of Bio-Sensors in Cell Membrane using a DFT Evaluation
(2023-01-01) Mollaamin F.; Zare K.; Shahriari S.
Positive stranded In this article, it has been investigated the density functional theory (DFT) study on single metal atoms of Li, Na, K, Be, Mg, and Ca trapped in B9N9 and B40N40 nanocones as biosensors in our body. Boron nitride (BN) is one of the structures similar to different crystals of carbon. Those B–N bonds will be replaced in these structures instead of C–C bonds in carbon nanotubes. In this investigation, it has been accomplished the B3LYP// EPRII, EPRIII/ 6-311+G(d,p)/ lanl2dz to estimate the susceptibility of B9N9 and B40N40 nanocones for trappings metal atoms of Li, Na, K, Be, Mg, Ca through charge transfer, NQR, NMR, spectroscopy and HOMO-LUMO molecular orbital analysis. Finally, the obtained results have approved that B40LiN40, B40NaN40, B40KN40, B40BeN40, B40MgN40, and B40CaN40 with good resistance and the electrical conductivity can be applied as biosensors in transferring and releasing the metal atoms in the human body. These results could be generalized to other BnNn nanocones and may help their rational design for biosensors that conduct the reactions in the biocells.
DETERMINATION OF PROTEINS SPECIFICATION WITH SARS- COVID-19 BASED LIGAND DESIGNING
(2022-06-01) Shahriari S.; Monajjemi M.; Mollaamin F.
Towards to recognize a strong inhibitor we accomplished docking studies on the major virus protease with 4 natural product species as anti Covid-19(SARS-CoV-2), namely “Vidarabine”, “Cytarabine”, “Gemcitabine” and “Matrine” from which are extractive from Gillan’s leaves plants. These are known as Chuchaq, Trshvash, Cote-Couto and Khlvash in Iran. Among these four studied compounds, Cytarabine appear as suitable compound with high effectiveness inhibitors to this protease. With docking simulation and NMR investigation we demonstrated, these compounds exhibit a suitable binding energy around 9 Kcal/mol with various ligand proteins modes in the binding to COVID-19 viruses. However, these data need further in both, vivo & vitro evaluation for repurposing these drugs against COVID-19 viruses.
DRUG DESIGN OF MEDICINAL PLANTS AS A TREATMENT OF OMICRON VARIANT (COVID-19 VARIANT B.1.1.529)
(2022-09-01) Mollaamin F.; Shahriari S.; Monajjemi M.
The aim of this work was identifying the physico-chemical properties of some medicinal plants which are applied in front of the Omicron Variant (Covid-19 variant B.1.1.529) symptoms. In this paper, seven medicinal ingredients for the most frequently symptoms of Omicron disease containing cough, sore throat, fever, short-breath, anorexia, muscle-joint pain, headache and Nausea-vomiting related to the fidelity level index has been run. In fact, coronaviruses (CoVs) is able to infect people and multiple types of animals through enteric, respiratory, and central nervous system maladied with considerable agents for designing anti-Omicron conjunction. In this investigation, it has been discussed the compounds of thymol, gingerol, salvinorina A, cynnamil, curcumin, pulegone and rosmarinic acid as a probable anti pandemic Omicron receptor derived from medicinal plants and herbs of thyme, ginger, salvia divinorum, cinnamon leaves, curcuma longa (turmeric), mentha pulegium (pennyroyal) and rosemary, respectively. Anti-Omicron through the H-bonding employing the physical and chemical characteristics containing heat of formation, Gibbs free energy, electronic energy, charge distribution of active parts in the hydrogen bonding, NMR estimation of medicinal ingredients jointed to the database amino acids fragment of Tyr-Met-His as the selective zone of the Omicron, positive frequency and intensity of different normal modes of these structures have been measured. On the other hand, the simulated computations were accomplished at different steps of theory to get the more real equilibrium geometrical coordination, and IR spectral data for each of the complex proposed drugs of N-terminal or O-terminal auto-cleavage substrate were individually identified to represent the structural flexibility and substrate binding of these natural plants embedded to active site of Omicron molecule. Finally, a comparison of these structures with two configurations prepares new outlooks for modeling the substrate-based anti-targeting Omicron. This issue exhibits a feasible model for simulating a wide-spectrum of anti-Omicron medications. The structure-based optimization of these molecules has resulted two more efficacious lead materials, nitrogen and oxygen elements through producing the hydrogen bonding (H-bonding) with a rich anti-Omicron Variant (Covid-19 variant B.1.1.529).
Increasing the Performance of {[(1-x-y) LiCo0.3Cu0.7] (Al and Mg doped)] O2}, xLi2MnO3, yLiCoO2 Composites as Cathode Material in Lithium-Ion Battery: Synthesis and Characterization
(2023-02-01) Shahriari S.; Mollaamin F.; Monajjemi M.
Twenty-eight samples of {[(1-x-y) LiCo0.3Cu0.7](Al and Mg doped)]O2}, xLi2MnO3, and yLiCoO2 composites were synthesized using the sol–gel method. Stoichiometric weights of LiNO3, Mn(Ac)2⋅4H2O, Co(Ac)2⋅4H2O, Al(NO3)3.H2o, Mg(NO3)2⋅6H2O, and Cu(NO3)2.H2O for the preparation of these samples were applied. From this work, we confirmed the high performance of two samples, namely, Sample 18, including Al doped with structure “Li1.5Cu0.117Co0.366Al0.017Mn0.5O2” and Sample 17, including Mg doped with structure “Li1.667Cu0.1Mg0.017Co0.217Mn0.667O2”, compared with other compositions. Evidently, the used weight of cobalt in these two samples were lower compared with LiCoO2, resulting in advantages in the viewpoint of cost and toxicity problems. Charge and discharge characteristics of the mentioned cathode materials were investigated by performing cycle tests in the range of 2.2–4.5 V. These types of systems can help to reduce the disadvantages of cobalt arising from its high cost and toxic properties. Our results confirmed that the performance of such systems is similar to that of pure LiCoO2 cathode material, or greater in some cases. The biggest disadvantages of LiCoO2 are its cost and toxic properties, typically making it cost around five times more to manufacture than when using copper.
MONKEYPOX DISEASE TREATMENT BY TECOVIRIMAT ADSORBED ONTO SINGLE-WALLED CARBON NANOTUBE THROUGH DRUG DELIVERY METHOD
(2023-01-01) Mollaamin F.; Shahriari S.; Monajjemi M.
Nanocluster of Aluminum Lattice via Organic Inhibitors Coating: A Study of Freundlich Adsorption
(2022-01-01) Mollaamin F.; Shahriari S.; Monajjemi M.; Khalaj Z.
The adsorption analysis of some organic inhibitors consisting of Pyridine, 2-Methylpyridine, 3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine onto aluminum (111) metal surface based on optimized coordination of binding on the Al (111) metal surface has been accomplished. In this research, the ONIOM approach has been performed with a three-layered level of high level of DFT method using 6–31 + G* and LANL2DZ basis sets by the physico-chemical software of Gaussian 09, 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 adsorption. The characteristic of the metal (111)-lattice in solutions of hydrochloric acid and nitric acid by some heterocyclic compounds including Pyridine, 2-Methylpyridine, 3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine has been estimated through NMR and IR results. Nitrogen atom in pyridine cycle with the most influence on the NMR shielding of isotropic and anisotropic tensors has leaded us toward the active site for adsorption onto Al (111) surface. Moreover, the IR spectrum for each of these heterocyclic compounds consisting of Pyridine, 2-Methylpyridine, 3-Methylpyridine, 4-Methylpyridine and 2, 4-Dimethylpyridine has been indicted in the frequency range between 500 cm−1 and 3250 cm−1 by the strongest peaks about 550 cm−1, 1500 cm−1, and 3250 cm−1. In this work, the co-adsorption of Cl− / NO3− anions with H+ads cation onto aluminum-surface through the optimized adsorption energy for these compounds on a top site of metal (111) has been accomplished. Our calculations have illustrated that the adsorption stability energy of pyridine and its derivatives depends on the structure, the adsorption site and the acidic media.
Outlook of Covid-19 Curing through Structural and Electronic Properties of Natural Drugs
(2023-01-01) Shahriari S.; Zare K.; Mollaamin F.
Humans and multiple species of animals must be infected by coronaviruses (positive-stranded RNA viruses) through enteric, respiratory, and central nervous system sickness with attractive targets for designing anti-Covid-19 conjunction. In this work, it has been investigated the compounds of luteolin-7-glucoside, curcumin, epicatechin-gallate, allicin, and zingerol as probable anti-pandemic Covid-19 receptors derived from medicinal plants. Anti-Covid-19 through the hydrogen bonding using the physicochemical features consisting of thermodynamic parameters, nuclear magnetic resonance analysis, and IR characteristics, of luteolin-7-glucoside, curcumin, epicatechin-gallate, allicin, and zingerol compounds binded to the fragment of Tyrosine-Methionine-Histidine as the selective area of the Covid-19, IR frequency and intensity of various normal modes of these structures have been estimated. The theoretical calculations were accomplished at different steps of theory to achieve the more accurate equilibrium geometrical consequences, and IR spectral analysis for each of the complex drugs of O-terminal or N-terminal auto-cleavage substrate were approved to clear the structural flexibility and substrate attaching of seven medicinal plants bonded to the active site of Covid-19 molecule. Comparing these compounds with two configurations prepares a new outlook for the design of substrate-based anti-targeting of Covid-19. This indicates a feasible model for designing a wide spectrum of anti-Covid-19 drugs. The compounds-based energy minimization of these materials has resulted in two more effectual lead compounds, N and O atoms, forming the hydrogen bonding (H-bonding) with potent anti-Covid-19. Finally, two medicinal ingredients of allicin, curcumin, luteolin-7-glucoside, and zingerol bonded to TMH have been directed to a Monte Carlo (MC) simulation and UV-Visible for estimating the absorbance of luteolin-7-glucoside, and epicatechin-gallate.
TREATING OMICRON BA.4 & BA.5 VIA HERBAL ANTIOXIDANT ASAFOETIDA: A DFT STUDY OF CARBON NANOCARRIER IN DRUG DELIVERY
(2023-01-01) Mollaamin F.; Shahriari S.; Monajjemi M.