Biochemical Evaluation of potential antibacterial activities of (2,6-Diethylphenyl)-5-Oxopyrolidine Derivatives via in-silico study
No Thumbnail Available
Date
2024-07-31
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Journal of Hunan University(Natural Sciences)
Abstract
The focus of several researchers has been drawn to the surge in bacterial activity among humans and the resistance to antibacterial agents. the increasing interest in developing long-lasting antibacterial agents has been observed. therefore, the purpose of this study was to use an in- silico approach to examine the specific inhibitory activities of the of pyrrolidine derivatives against the investigated receptor. therefore, the inhibitory activities of the (2,6-diethylphenyl)-5-oxopyrrolidine derivatives were investigated using an in silico approach. In this study, various software programs were employed, including Spartan 14, AutoDock Tools, AutoDock Vina, and Discovery Studio. Compound 9 exhibits the greatest propensity to yield electrons, as indicated by the calculated HOMO, and according to LUMO and bandgap, compound 5 demonstrates the highest potential to accept electrons and exhibit superior reactivity among the other compounds studied. compounds 8 to 12 displayed the most potent ability to inhibit the bacillus cereus spor-lytic enzyme(PDB ID:4PHQ) and cytolysin A(ClyA) CC6/ 264 ox (6-303) SleL ()PDB ID: 4S3J) compared tp other studied ligands. our findings may open the door for th design of collection of proficient pyrolidine-based drug- like molecules as potential antibacterial agents.