A5048269156- Drug Solubulity and Delivery Systems
- Lipid Membrane Structure and Behavior
- Analytical Chemistry and Chromatography
- Thermodynamic properties of mixtures
- Antimicrobial Peptides and Activities
- Computational Drug Discovery Methods
- Phase Equilibria and Thermodynamics
- Microfluidic and Capillary Electrophoresis Applications
- Surfactants and Colloidal Systems
- S100 Proteins and Annexins
- Chemical and Physical Properties in Aqueous Solutions
- Field-Flow Fractionation Techniques
- Nanoparticle-Based Drug Delivery
- Sulfur Compounds in Biology
- Protein Interaction Studies and Fluorescence Analysis
- Enzyme Structure and Function
- Protein Hydrolysis and Bioactive Peptides
- Drug Transport and Resistance Mechanisms
- Hormonal Regulation and Hypertension
- Ionic liquids properties and applications
- Metal-Organic Frameworks: Synthesis and Applications
- Free Radicals and Antioxidants
- Immune Response and Inflammation
- Spectroscopy and Quantum Chemical Studies
- X-ray Diffraction in Crystallography
University of Kurdistan
2016-2024
Semnan University
2023
Iran University of Science and Technology
2020-2022
Pasteur Institute of Iran
2020
Biotechnology Research Center
2020
Abstract Antioxidant peptides (AOPs) are highly valued in food and pharmaceutical industries due to their significant role human function. This study introduces a novel approach identifying robust AOPs using deep generative model based on sequence representation. Through filtration with deep-learning classification subsequent clustering via the Butina cluster algorithm, twelve ( GP1–GP12 ) potential antioxidant capacity were predicted. Density functional theory (DFT) calculations guided...
This study delves into the interaction between benzodiazepine (BZD) drugs and 2-hydroxypropyl-β-cyclodextrin (2HPβCD), a cyclodextrin (CD) known to improve drug delivery enhance therapeutic outcomes. We find that 2HPβCD's atoms become more rigid in presence of chlordiazepoxide (CDP), clonazepam (CLZ), diazepam (DZM), whereas they flexible nordazepam (NDM) nitrazepam (NZP). also investigated structure 2HPβCD found loading these increases both area volume cavity, making it suitable for...
Cyclodextrins (CDs) can enhance the stability and bioavailability of pharmaceutical compounds by encapsulating them within their cavities. This study utilized molecular dynamics simulations to investigate interaction mechanisms between hydrocortisone (HC) various methylated CD derivatives. The results reveal that loading HC into cavities follows different depending on degree position methylation. Loading βCD 6-MeβCD was more complete, with hydroxyl groups facing primary rim (PHR) ketone side...
The computational analysis of drug release from metal-organic frameworks (MOFs), specifically UiO-66, is the primary focus this research. MOFs are recognized as nanocarriers due to their crystalline structure, porosity, and potential for added functionalities. research examines patterns three drugs: temozolomide, alendronate, 5-fluorouracil, assessing various factors such drugs' distance UiO-66 centers, interaction functional groups with Zr metal ions, density throughout nanocarrier....
This study presents a comprehensive analysis of the cholesterol binding mechanism and conformational changes in cyclodextrin (CD) carriers, namely βCD, 2HPβCD, MβCD. The results revealed that to CDs was spontaneous thermodynamically favorable, with van der Waals interactions playing dominant role, while Coulombic have negligible contribution. solubility cholesterol/βCD cholesterol/MβCD complexes lower compared cholesterol/2HPβCD complex due stronger vdW repulsion between water CDs. Hydrogen...
It is well known that the limited aqueous solubility of some drugs often reduces their bioavailability to targets.
A molecular dynamics (MD) simulation with atomistic details was performed to examine the partitioning and transport behavior of moderately cytotoxic ionic liquids (ILs), namely choline bis(2-ethylhexyl) phosphate (CBEH), bis(2,4,4-trimethylpentyl) phosphinate (CTMP) O,O-diethyl dithiophosphate (CDEP) in a fully hydrated dipalmitoylphosphatidylcholine (DPPC) bilayer fluid phase at 323 K. The structure ILs so selected understand if role dipole dispersion forces distribution membrane can be...
Introduction Staphylococcus aureus is a prominent cause of postoperative infections, often persisting within host cells, leading to chronic infections. Conventional antibiotics struggle eliminate intracellular S. due poor cell penetration. Antimicrobial peptides are new hope for tackling bacteria. Accordingly, this study examines the antimicrobial peptide MDP1, derived from melittin, its efficacy against . Methods In study, physiochemical properties (Prediction three-dimensional structure,...
Abstract This study delves into the interaction between benzodiazepine (BZD) drugs and 2-hydroxypropyl-β-cyclodextrin (2HPβCD), a cyclodextrin (CD) known to improve drug delivery enhance therapeutic outcomes. We find that 2HPβCD’s atoms become more rigid in presence of chlordiazepoxide (CDP), clonazepam (CLZ), diazepam (DZM), whereas they flexible nordazepam (NDM) nitrazepam (NZP). also investigated structure 2HPβCD found loading these increases both area volume cavity, making it suitable...