TL;DR
This study aims to identify potential inhibitors of the Ag85C enzyme from Mycobacterium tuberculosis through primary docking, pharmacophore modelling, and ADME/pharmacokinetics analysis, yielding three promising candidates.
This structurally differentiated chemotype provides a promising starting point for further optimization as antitubercular agent and led to analogs 21 and 24 with substantially improved antimycobacterial potency.
Background/Aim Tuberculosis remains a major global health concern and continues to pose significant challenges to global public health. Key enzymes involved in mycobacterial cell wall biosynthesis, including DprE1, InhA, KasA, MmpL3, and LdtMt2, represent attractive therapeutic targets for anti-tubercular drug discover...
COVID-19, caused by SARS-CoV-2, depends on its main protease (Mpro) for viral replication. This study evaluated the potential of polyphenolic compounds from Phoenix dactylifera as Mpro inhibitors using molecular docking, molecular dynamics (MD) simulations, and ADMET profiling. Three ligands - flavoxanthin, violaxanthi...
Rv1625c/Cya has emerged as a promising target for the development of treatment-shortening therapies for tuberculosis. Screening of an Enamine compound library identified sBQQ004 as an initial hit, and rapid hit optimization led to compound 1, which was subsequently confirmed as an Rv1625c/Cya agonist. Structure–activit...
Findings highlight the potential of benzisothiazole‐based hydrazide derivatives as promising scaffolds for the development of new antitubercular agents and suggest InhA as a potential molecular target.
Background/Objectives: Cancer remains one of the leading causes of mortality worldwide, demanding the discovery of safer and more effective therapeutic agents. Methods: In this study, a comprehensive coumarin derivative library containing 2,681 compounds was compiled from literature and online chemical databases. After...
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