A5084909224- Boron and Carbon Nanomaterials Research
- Fullerene Chemistry and Applications
- MXene and MAX Phase Materials
- Computational Drug Discovery Methods
- Boron Compounds in Chemistry
- Graphene research and applications
- Synthesis and biological activity
- Growth Hormone and Insulin-like Growth Factors
- Nonlinear Optical Materials Research
- Inorganic and Organometallic Chemistry
- Curcumin's Biomedical Applications
- Protein Interaction Studies and Fluorescence Analysis
- Carbon Nanotubes in Composites
- Protein Structure and Dynamics
- Advanced oxidation water treatment
- Copper-based nanomaterials and applications
- Superconductivity in MgB2 and Alloys
- Drug Transport and Resistance Mechanisms
- Pharmaceutical and Antibiotic Environmental Impacts
- 2D Materials and Applications
- Inorganic Chemistry and Materials
- Cancer therapeutics and mechanisms
- Spectroscopy and Quantum Chemical Studies
- Carbon and Quantum Dots Applications
- melanin and skin pigmentation
Islamic Azad University of Gorgan
2016-2025
Non-Structural Protein 16 (nsp-16), a viral RNA methyltransferase (MTase), is one of the highly viable targets for drug discovery coronaviruses including SARS-CoV-2. In this study, SARS-CoV-2 nsp-16 has been performed by virtual repurposing approach. First, shape-based screening (among FDA approved drugs) with known template MTase inhibitor, sinefungin was done and best compounds high similarity scores were selected. addition to selected compounds, 4 nucleoside analogs anti-viral...
Human serum albumin (HSA) is the most abundant protein in blood plasma. Molecular dynamics simulations of subdomain IIA HSA and its complex with salicylic acid (SAL) were performed to investigate structural changes induced by ligand binding. To estimate binding affinity SAL molecule subdomains IB protein, free energies calculated using Mechanics-Generalized Born Surface Area (MM-GBSA). It found that presence resulted stability HSA. Also, decreases α-helix content Binding energy calculations...
In this study, we estimated the optimum concentration of copper ions that are effective in stability and structural changes human growth hormone (hGH) protein combination different concentrations these at molecular level using dynamics simulation by Gromacs 4.6.5 software. Moreover, to estimate binding affinity hGH protein, free energies is calculated mechanics Poisson–Boltzmann Surface Area (MM-PBSA). The analysis (MD) trajectories as dictionary secondary structure (DSSP), solvent...
In the present study NBO method contain HOMO and LUMO energies are calculated for 10 different heterocycles anticancer drug using B3LYP/6-31G(d,p). Frontier molecular orbitals (HOMO LUMO) Molecular Electrostatic Potential map of compound was produced by π stacking structures activity molecules. The analysis suggested that system contains π- interaction, strong conjugative interactions molecule become more polarized owing to movement π-electron cloud from donor acceptor. NBO, energies, were...
<title>Abstract</title> In recent decades, the indiscriminate use of antibiotics and their discharge into environment have caused serious consequences for aquatic terrestrial organisms. present study, optimization cefixime antibiotic decomposition by a powerful catalytic ozonation process has been investigated. this MgAl-LDH /zeolite nanocomposite was synthesized as an ozonation-adsorption catalyst degradation Cefixime from aqueous solution. XRD, FE-SEM, FTIR analyzes were scrutinized to...