Benzoxazole Derivatives: Qsar and Molecular Docking Studies

Abstract The increase of bacterial multidrug resistance, as well as a scarcity of new antibacterial agents, necessitate the research and development of novel antibacterials that escape resistance. The current work employed 46 benzoxazole derivatives to undertake both ligand-based molecular docking and receptor-based quantitative structure activity relationships modelling. On a series of benzoxazole derivatives, a quantitative structure-activity relationship study was first carried out, giving a robust model. According to QSAR models developed, topological parameters, Kier's molecular connectivity indices (1χ, 1χv), and topological indices (R) are mostly relevant for the antimicrobial activity of benzoxazole derivatives. The results of molecular docking revealed that molecules 26, 14, 13, 10 and 3 and Ciprofloxacin had docking score − 6.687, -6.463, -6.414, -6.389, -6.388 and − 6.092 respectively. ADME Analysis results indicated that the compounds (4, 5, 6, 8, 10, 16, 19, 20 showing 1 violation of Lipinski rule of five) all remaining derivatives did not violate any of the Lipinski rule of five and these compounds are selected for further research.