CHIN-HUNG LAI2026-10-162026-10-162022-06-01Pure ID: 15130414Pure UUID: 175f906d-3bf7-4388-b2b1-5d157b5c741910.1007/s11224-022-01879-2https://www.scopus.com/pages/publications/85123580095https://scholars.csmu.edu.tw/handle/123456789/32800Tuberculosis (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.16enjournal article