Browsing by Author "Zare K."

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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.
Drug Delivery by (5,5) Armchair SWCNT in Bone Tissue through Adsorption of Protein-Bisphosphonate Agents: Metal Chelation Study of Mg²⁺, Ca²⁺, Sr²⁺
(2023-05-01) Khosravi S.; Monajjemi M.; Mollaamin F.; Zare K.; Sayadian M.
Abstract: Single-walled carbon nanotube (SWCNT) joint to some ligands of bisphosphonate agents including 5AEL, 5AFX, 4QPF, 3DYG, 2F92, 2I19 chelated to metal cations of Mg2+, Ca2+, Sr2+ has been investigated due to the direct electron transfer principle using density functional theory (DFT) methods. Bisphosphonate medications can be applied in prohibition 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 towards producing the chelated complexes through drug design method. In this work, it has been accomplished the B3LYP/6-311+G(d, p)/LANL2DZ to estimate the susceptibility of SWCNT for adsorbing 5AEL, 5AFX, 4QPF, 3DYG, 2F92, 2I19 chelated to metal cations of Mg2+, Ca2+, Sr2+ through nuclear magnetic resonance and thermodynamic parameters. Therefore, the data explained that the feasibility of using SWCNT and bisphosphonate agents becomes the norm in metal chelating of delivery system which has been selected through 5AEL-Mg2+, 5AEL-Ca2+, 5AEL-Sr2+; 5AFX-Mg2+, 5AFX-Ca2+, 5AFX-Sr2+; 4QPF-Mg2+, 4QPF-Ca2+, 4QPF-Sr2+; 3DYG-Mg2+, 3DYG-Ca2+, 3DYG -Sr2+; 2F92-Mg2+, 2F92-Ca2+, 2F92-Sr2+; 2I19-Mg2+, 2I19-Ca2+, 2I19-Sr2+ using DFT method due to physico-chemical properties of NMR and IR methodologies.
Investigation on Controlling Therapy of Bone Skeletal and Marrow Cancer: A Biophysical Chemistry and Molecular Dynamic Study of Bisphosphonates Interaction with Bone Structures
(2023-08-15) Mollaamin F.; Monajjemi M.; Naeimi M.; Zare K.
For more than four decades, the bisphosphonates family has been applied for osteoporosis and skeletal metastasis therapy. These drugs decrease the viability of cancer cells that are guided through the HER group of receptor tyrosine kinases. We discussed that bisphosphonates straightly bind to and inhibit HER kinases. In this study for docking a nitrogen-containing bisphosphonate with human FPPS and a few other targets, the iGEMDOCK docking software has been used. Nitrogen-containing bisphosphonates (NBPs) are mostly applied for bone treatment and also for the loss of skeletal disorders. The adsorption, retention, diffusion, and release of (NBPs) in bone are controlled by their affinities to such mineral compounds. Bisphosphonates have a high affinity for Ca2+ and therefore attack bone minerals, where they are internalized by bone-resorbing osteoclasts and inhibit osteoclast function. Nitrogen-containing bisphosphonates (NBPs), including Alendronate, Zolendronate, Risedronic, Ibandronate, and Pamidronate, are functionalized as effective inhibitors of bone resorption diseases. It targets FPPS (osteoclast farnesyl pyrophosphate synthase) to inhibit protein prenylation. Generally, the strong interaction sequence is as follows Alendronate > Risedronic > Pamidronate > Zolendronate > Ibandronate, and this was because of strong electrostatic interactions between amine groups and phosphate ions.
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.