Multiple 3D- and 2D-quantitative structure–activity relationship models (QSAR), theoretical study and molecular modeling to identify structural requirements of imidazopyridine analogues as anti-infective agents against tuberculosis

被引：0
作者：
Suraj N. Mali
Anima Pandey
Bapu R. Thorat
Chin-Hung Lai
机构：
[1] Birla Institute of Technology,Department of Pharmaceutical Sciences and Technology
[2] Department of Chemistry,Department of Medical Applied Chemistry
[3] Government College of Arts and Science,undefined
[4] Chung Shan Medical University,undefined
来源：
Structural Chemistry | 2022年 / 33卷
关键词：
Anti-infectives; Imidazopyridine; QSAR modelling; Theoretical study; DFT;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Tuberculosis (TB), an infectious remains a global health burden till date. Considering immense importance of theoretical tools in computer aided-drug designing, the current study focuses on common pharmacophore and QSAR analysis of 38 imidazopyridine analogues as anti-TB agents. Our developed atom-based, field-based, and multilinear regression based-QSAR models showed high values for statistical robustness for internal as well as external validations (a correlation coefficient: R2 > 0.9, least standard deviations, higher Fischer coefficient, and cross-validation correlation coefficient: Q2 > 0.5). From our ZINC-Drug-like analysis, we were retained with 5 hits (VS1-VS-5), among them VS-4 molecule was found to have high potency (predicted pIC50 (μM) value: 7.96 (against MTB H37Rv ATCC 27,294)) with good theoretical properties (high softness, and low hardness values). From our designed analogues (S1-S10), analogue S-10 was retained with high potency as well as good pharmacokinetics to act as good anti-mycobacterial agent in future.
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页码：679 / 694
页数：15
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