Pharmacophore Modeling of Benzothiazole Derivatives in ComputerAided Drug Design: A Review

Benzothiazole is an important heterocyclic scaffold widely investigated in medicinal chemistry because of its diverse pharmacological activities. Benzothiazole derivatives exhibit significant therapeutic potential as anticancer, antimicrobial, antiviral, anti-inflammatory, antitubercular, and antioxidant agents. Owing to their structural versatility and favorable physicochemical properties, these compounds have emerged as promising candidates in modern drug discovery. Pharmacophore modeling is an important component of computer-aided drug design (CADD) for identifying the steric and electronic features responsible for biological activity and ligand–target interactions. This review summarizes recent advances in the chemistry, pharmacological importance, and pharmacophore modeling of benzothiazole derivatives. Ligand-based and structure-based pharmacophore approaches and their applications in virtual screening, lead optimization, and scaffold hopping are discussed. The review also highlights the integration of pharmacophore modeling with molecular docking, molecular dynamics simulations, QSAR analysis, ADMET prediction, and artificial intelligence-based approaches. Current challenges and future perspectives associated with benzothiazole-based computational drug discovery are also discussed. Overall, pharmacophore-guided strategies provide a promising platform for developing safer and more effective therapeutic agents.