Synthesis, antimicrobial, and antitubercular evaluation of new Schiff bases with in silico ADMET and molecular docking studies

Sakshith Raghavendra Prasad, N. Satyanarayan, A. S. K. Shetty, B. Thippeswamy
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引用次数: 4

Abstract

Schiff bases are a proven moiety in antitubercular drug discovery and the antitubercular drug development. Drug discovery is a never-ending process due to evolving drug resistance by the bacteria, as a result, there is a need of developing new antitubercular drugs. In this continuous process of antitubercular drug discovery, new series of Schiff bases are synthesized using quinoline carbohydrazide upon coupling with different aldehydes in ethanolic media through multistep synthesis. These synthesized compounds were purified and characterized by different spectroscopic techniques. The molecules were in vitro screened for antifungal and antibacterial potential by Agar well diffusion assay, antitubercular activity by using microplate Alamar blue assay, and an attempt has been made to study the in-silico relationship between new Schiff base derivatives 4a-f and the crystal structure of M. tuberculosis (5V3Y) protein by molecular docking studies. Synthesized compounds 4a-f show good interaction with the crystal structure of M. tuberculosis protein (5V3Y) and fulfill ADMET characteristics in silico experiments. Among the compounds tested, compound 4d was found to be active against bacteria and fungi. Compound 4b was found to be sensitive against M. tuberculosis at 50 µg/mL concentration.
新型席夫碱的合成、抗菌和抗结核性能的计算机ADMET和分子对接研究
席夫碱是抗结核药物发现和抗结核药物开发中已被证实的部分。由于细菌的耐药性不断演变,药物发现是一个永无止境的过程,因此需要开发新的抗结核药物。在这个连续的抗结核药物发现过程中,喹啉碳酰肼在乙醇介质中与不同的醛偶联,通过多步合成,合成了一系列新的席夫碱。通过不同的光谱技术对这些合成的化合物进行了纯化和表征。用琼脂扩散法对这些分子进行了体外抗真菌和抗菌活性筛选,用微孔板阿拉玛蓝法对其进行了抗结核活性筛选,并试图通过分子对接研究新的席夫碱衍生物4a-f与结核分枝杆菌(5V3Y)蛋白晶体结构之间的计算机关系。合成的化合物4a-f与结核分枝杆菌蛋白(5V3Y)的晶体结构表现出良好的相互作用,并在计算机实验中实现了ADMET特性。在测试的化合物中,发现化合物4d对细菌和真菌具有活性。发现化合物4b在50µg/mL浓度下对结核分枝杆菌敏感。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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