A Comparative Study of Molecular Docking Analysis Study of Novel 13-Oxabicyclo[9.3.1]pentadecane, 15-chloro- and 3-Pyridinemethanol, 5-hydroxy-4-(methoxymethyl)-6-methyl-, hydrochloride from endophyte Asaialannensis against Multi Drug Resistant gene

Abstract

The rising incidence of Multi-Drug Resistant (MDR) bacterial strains poses a grave threat to global public health. In the present study, two potential novel purified compounds, 13-Oxabicyclo[9.3.1]pentadecane,15-chloro- and 3-Pyridinemethanol, 5-hydroxy-4-(methoxymethyl)-6-methyl-, hydrochloride, isolated from the endophyte Asaialannensis, were docked with MDR genes and explored the binding affinities and interactions. The study involved the computational analysis of the binding modes and binding energies of the two novel compounds against a panel of bioactive ligands against the active sites of the bacterial Penicillin-Binding Protein 1b (PBP 1b) targetMDR genes with Easy Dock Vina Software. The docking results revealed that both 13-Oxabicyclo[9.3.1]pentadecane, 15-chloro- and 3-Pyridinemethanol, 5-hydroxy-4-(methoxymethyl)-6-methyl-, hydrochloride exhibited promising binding affinities and interactions with MDR genes. The comparative analysis suggested that these novel compounds may possess the capability to inhibit MDR gene activity effectively, offering a potential solution to combat drug-resistant bacterial infectionswith binding affinity values falling within the range of -6.1kcal/mol to -5.1kcal/mol.