In silico and in vitro antimicrobial evaluation of methanol extract of Artocarpus heterophyllus leaves against gram-positive and gram-negative bacteria

Abstract

Antibiotic resistance threatens global health, necessitating a search for new antibiotic drugs. Artocarpus heterophyllus has therapeutic potential in many cultures. The purpose of this study evaluation of antimicrobial activities of leaf compounds based on in silico and in vitro approaches. The study evaluated the phytochemical screening test of Artocarpus heterophyllus leaves, focusing on its antibacterial activity against gram-positive and gram-negative bacteria through in vitro and silico analysis. The antibacterial activity was assessed in the laboratory where Ciprofloxacin was used as the standard. We used computational tools to predict the interaction between bioactive compounds and major bacterial proteins Peptidoglycan glycosyltransferase, involving molecular docking studies. We selected 10 compounds from a literature review and analyzed their PASS prediction data for further confirmation. The zone of inhibition on gram-positive and gram-negative bacteria was determined by the disk diffusion method using two concentration samples, with maximum diameters of 11mm and minimum diameters of 6mm for 250μg/disc and 15mm for 10mm for 500μg/disc. The binding affinity was determined through molecular docking, while the stability analysis and calculation were performed using the Quantitative Structure-Activity Relationship (QSAR) study. The molecular weight and bioavailability of a drug were determined through analysis of pharmacokinetics data and the Lipinski Rule. Ligands 01, 05, and 07 contain low molecular weight and the highest binding affinity to bacterial protein Peptidoglycan glycosyltransferase. In the same way, these ligands have more stability and no hepatotoxicity. These results provide a new opportunity for the advancement of pharmaceutical research and further experimental studies need to be performed on the Artocarpus heterophyllus leaf compounds and Peptidoglycan glycosyltransferase.