دراسة الالتحام الجزيئي والتنبؤ ADMET لمرركبات الزيت الاساسب لنبات MATRICARIA PUBESCENS

Abstract

This study aims to determine the biological efficacy of 07 compounds from the essential oil of Matricaria pubescens through computer-aided molecular docking. This is a new virtual screening technique via molecular docking and is considered a promising addition to the fields of biochemistry and pharmacology. This technique is used to discover compounds present in the essential oil of Matricaria pubescens and to predict their therapeutic activity against proteins are involved: PP1-gamma catalytic subunit (3GD4), citrate synthase (3N8Z), triosephosphate isomerase (3TOP), aldo-keto reductase family 1 member B1 (7E3H), MAP kinase p38 alpha (1OUY), and alpha-glucosidase I (Chaetomium thermophilum) (8ETO), which are responsible for Alzheimer's disease, cancer, inflammation, and viral diseases. Molecular modeling and simulation were applied using AutoDock software on 07 compounds. The obtained results showed that the proteins with the strongest affinity for the natural compounds: 8ETO, 3N8Z, and 7E3H-exhibited binding energies lower than -8 kcal/mol, indicating very strong and promising binding. Conserved binding sites or sites rich in aromatic amino acids, making them ideal targets for drug development, characterize these proteins. Meanwhile, the proteins with moderate response: 3GD4 and 1OUY showed good energies (between seven and -8), with 3GD4 relying on hydrophobic interactions, while 1OUY relied exclusively on hydrogen bonds. This diversity reflects the different nature of the active sites and suggests the possibility of improving the compounds by introducing additional functional groups. In light of these promising results, the therapeutic activity of these compounds waspredicted with respect to antioxidant, antimicrobial, and anticancer activity. Furthermore, drug pharmacokinetics were analyzed using specialized websites such as Protox and SwissADME, The results showed good ADMET profiles and favorable drug￾likeness properties. All compounds complied with the Lipinski, Ghose, and Egan rules, suggesting their potential as promising candidates for drug development.