Antimicrobial resistance is most often regarded as a serious threat to human health, as well as a major public health concern with numerous and complicated factors leading to its incidence and spread. The ferulic acid derivatives were selected from the reported work by Khatkhar et al., (2015). 2D QSAR identified the nonlinear dependence of biological activity with Log P. In 2D QSAR studies, molecular descriptors include topological parameters like third valence order molecular connectivity index (3χV), valence first-order molecular connectivity index (1χV), Kier's third-order alpha shape index (kα3) and Balaban, lipophilic parameter like log P, electronic parameters like Vamp Lumo and total dipole, govern the antibacterial activity of ferulic acid derivatives. The molecular docking technique predicts binding affinity, drug-receptor interaction, and orientation of drug molecules to the target site, and ADME predicts drug likeliness. Molecular docking studies signify that compounds 18, 15, 21, 32, and 30 have the best docking score against protein transcriptional regulation (PDB ID: 5X14). Based on QSAR, molecular docking results, and binding interaction analysis, ADME studies were employed and show an excellent ADME profile by the Lipinski rule of five. The study suggests that these compounds could be employed as lead structures for advanced research in antimicrobial resistance.

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.