article · Medicinal Chemistry
A novel class of benzothiazole derivatives has been investigated for potential use as anti-tubercular agents. To identify suitable biological targets for the most potent compounds in the series, molecular modelling studies were conducted. These computational evaluations revealed that several of the compounds bind strongly to two specific mycobacterial targets: lysine-epsilon-aminotransferase and decaprenyl-phosphoryl-beta-D-ribose 2-prime-oxidase. The molecular interactions are driven by the formation of favourable hydrogen bonds and structural stacking interactions. In laboratory testing, this new series of compounds demonstrated promising anti-tubercular actions at low micromolar concentrations. The identified binding modes provide a foundation for further structure-based optimisation, offering a route to develop new anti-tubercular drugs based on the benzothiazole pharmacophore.
Tuberculosis remains a critical global health challenge that requires new therapeutic options. Identifying novel chemical compounds that inhibit essential bacterial enzymes provides alternative routes for drug discovery. By confirming anti-tubercular action at low concentrations and demonstrating strong binding to specific bacterial targets, this research offers a clear mechanistic starting point for developing potential new antimycobacterial medicines.
This research is at an early drug discovery stage, limited to computational target identification and initial laboratory potency measurements. The primary beneficiaries are medicinal chemists and pharmaceutical developers seeking new lead structures for tuberculosis programmes. Moving towards commercialisation will require substantial structural optimisation, safety and pharmacokinetic testing, and in vivo preclinical trials before candidate molecules can be considered for clinical development.
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To identify the appropriate target for potent BNTZ compounds from the series, molecular modeling studies revealed the multiple strong binding of several BNTZs with mycobacterium lysine-ɛ-aminotransferase and decaprenyl-phosphoryl-β-D-ribose 2'-oxidase. The interaction is derived by forming favorable hydrogen bonds and stacking interactions. This new class of BNTZ compounds gave promising anti-tubercular actions in the low micromolar range, and can be further optimized on a structural basis to develop promising, novel, BNTZ pharmacophore-based anti-tubercular drugs.
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DOI: 10.2174/1573406414666180703121815
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