Studies on thiophene-thiazole-carbohydrazides as methicillin-resistant staphylococcus aureus (MRSA) agents: Insight from DFT and Molecular docking simulation

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.