Journal
CHEMICAL PHYSICS IMPACT
Volume 7, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.chphi.2023.100271
Keywords
DFT; Molecular docking; MRSA; Biological activity; Drugs
Categories
Ask authors/readers for more resources
The study used the density functional theory (DFT) approach to examine thiophene- and thiazole-containing carbohydrazides for their biological activities. Compound 6G showed superior biological activity and reactivity in gas phase, polar, and non-polar solvents. Molecular docking analyses indicated higher binding affinities for compound 6G with 3VSL than with CIPRO, suggesting great bioactivity for tackling MRSA.
ABSTR A C T Methicillin-resistant Staphylococcus aureus (MRSA) is an increasingly common bacterial infection that poses a serious threat to human health. MRSA is resistant to many common antibiotics, making it particularly difficult to treat. To address this issue, the density functional theory (DFT) approach was employed in this study to examine thiophene-and thiazole-containing carbohydrazides for their biological activities. Quantitative experimental and spectroscopic results were obtained and compared to the theoretical. The FMO reactivity parameters revealed superior biological activity and reactivity of compound 6 G in gas phase, polar and non-polar solvents according to the data. Additionally, molecular electrostatic potential (MESP) analysis and non-covalent interaction (NCI) indicated that compound 6F contained more weak and steric repulsion interactions, while compound 6 G featured minimal van der Waals forces of attraction. Also, compound 6 G had the highest stabilization energy in the NBO analysis which show a better donor -acceptor charge transfer and electron delocalization. Molecular docking analyses with standard drugs showed higher binding affinities for compound 6 G with 3VSL than with CIPRO. The in-silico analysis suggests that 6F and 6 G have great bioactivity for tackling MRSA.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available