In silico approach through molecular docking and study ADME on imine derivative compounds as a potential antibacterial agent against Staphylococcus aureus

Abstract

Background: Antibiotics are drugs or compounds that inhibit or kill bacteria. Most natural and synthetic pharmacophores have been reported to be antimicrobial agents. One of these is an imine compound. Compounds containing imine groups exhibit various pharmacological activities, including antibacterial, antifungal, anti-HIV, anti-cancer, anti-inflammatory, antimalarial, and antituberculosis activities. Objective: This study aimed to determine the potential of four imine-derived compounds as antibacterial agents using molecular docking. Method: The molecular docking environment (MOE) 2022.0901 software package was used to perform molecular docking.  Determination of the physicochemical and pharmacokinetic properties of the four imine-derivative compounds was performed online via the website www.swissadme. Results: Based on the docking results, compound 1 has great potential as an antibacterial agent because its binding orientation was similar to that of the positive control. In addition, based on the Absorption, Distribution, Metabolism, and excretion (ADME) study, compound 1 was shown to be suitable for Lipinski's rule of five (RO5). Conclusion: It can be concluded that compound 1 is easily absorbed, has good permeability, and can be used as a promising agent against Staphylococcus aureus.