DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115161 - 115161

Published: March 1, 2025

Language: Английский

Exploring Riboflavin's Antimicrobial Potential against Staphylococcus aureus: Insights from Molecular Docking, Dynamics, and Quantum Chemical Studies

ChemistrySelect, Journal Year: 2025, Volume and Issue: 10(18)

Published: May 1, 2025

Abstract Staphylococcus aureus is a prominent Gram‐positive pathogen that poses global health threat due to its adaptability and increasing resistance antibiotics. Targeting key bacterial proteins involved in survival virulence promising therapeutic strategy. This study explores riboflavin (VB2) as potential antimicrobial agent against S. using silico molecular docking, dynamics (MD) simulations, quantum chemical analyses. Molecular docking identified VB2's strong binding affinity critical targets, including dihydrofolate reductase (2W9S) the ABC transporter (6XJH), with affinities of −10.68 kcal/mol −10.04 kcal/mol, respectively, alongside significant hydrogen bonding. MD simulations confirmed stability these complexes, 2W9S‐VB2 showing an RMSD 1.6 Å over 100 ns trajectory, indicating robust interaction stability. Quantum calculations provided additional insights into riboflavin's electronic properties, highlighting potential. These findings suggest VB2 might serve effective inhibitor , paving way for future experimental validation optimization address growing challenge antibiotic‐resistant pathogens.

Language: Английский

FTIR, UV-VIS, and DFT Approach to Study the Structural, Optical and Thermal Properties of Chitosan Biopolymer

Doklady Physical Chemistry, Journal Year: 2024, Volume and Issue: 518(1-2), P. 137 - 154

Published: Oct. 1, 2024

Language: Английский