化学
自然键轨道
广告
噻唑
对接(动物)
分子
计算化学
立体化学
密度泛函理论
组合化学
轨道能级差
抗菌剂
有机化学
医学
护理部
生物化学
体外
作者
R. Jayachitra,M. Padmavathy,A. Kanagavalli,G. Thilagavathi,N. Elangovan,S. Sowrirajan,Renjith Thomas
标识
DOI:10.1016/j.jics.2022.100824
摘要
The compound (E)-4-((4-hydroxy-3-methoxy-5-nitrobenzylidene) amino)-N-(thiazole-2-yl) benzene sulfonamide (5NVTH) was synthesized and characterized by the Infrared, UV-Visible, and NMR analysis. The compound theoretical study was done by using DFT. The compound molecular structure and geometry were defined using DFT. Topological studies, like ELF, LOL, ALIE, and RDG studies, were done with the Multiwfn-3.8 to find the main binding areas and weak interactions in the molecule. Using the IEFPCM solvation model was used to study the calculated UV-Visible spectrum. The HOMO-LUMO, MEP, and NBO properties were carried out in the gas phase. The NBO calculations are used to study how charges move between and within the molecule and the stability of this molecule. A pharmacological analysis is done using an online tool like Swiss-ADME, to see if the molecule could be a potential drug candidate; this evaluation looks at the drug-likeness, ADME, and eco-friendly toxicity properties of the 5NVTH molecule. Auto-dock suite is used for molecular docking study and discovery studio is used for analyzing the docking results. Antimicrobial activity studies indicate the compound Klebsiella pneumonia and Candida albicans have good antibacterial and antifungal activity compared to positive control and other microorganisms.
科研通智能强力驱动
Strongly Powered by AbleSci AI