Identification of Potential Bioactive Compounds in Lagerstroemia Thorelli and Coriandrum Sativum L. Using In Silico Methods

Medicinal plants are important sources of bioactive lead compounds for optimization in the drug discovery and development process or direct therapeutic agents. In our previous study, we identified 78 and 58 phytocompounds from Lagerstroemia thorelli ( L. thorelli) and Coriandrum sativum L. (coriander), respectively, using Gas chromatography-Mass Spectrometry (GC-MS), and their virtual screening by molecular docking (MD) has not been conducted before. Thus, this study aimed to virtually screen the identified compounds using MD against 16 proteins for antimicrobial, anticancer, antioxidant, anxiolytic, and diabetic polyneuropathy activities. Our docking results identified potential bioactive compounds from L. thorelli and coriander. Based on binding energy calculations using AutoDock Vina and protein-ligand interaction analysis using BIOVIA Discovery Studio, sterols such as campesterol, γ-sitosterol, stigmasterol, and vitamin E derivatives have been identified to possess potential biological activity in L. thorelli and coriander. Furthermore, the following eight compounds with interesting structural features have been identified with potential biological activities as well: 4-pregnene-3,11,20-trione, 5-androstenetriol, 18,19-secoyohimban-19-oic acid, 16,17,20,21-tetradehydro-16(hydromethyl)-, methyl ester, (15. β.,16E), ergosta-5,24(28)-dien-3.β, 17.α.(H),21.β.(H)-homohopane, 9,19-cyclolanostan-3-ol, acetate, (3.β.), 2-(4′-methoxyphenyl)-2-(2′methoxyphenyl) propane and bis(3,7-dimethyloct-6-enyl) phthalate. PASS estimation and ADME calculations were performed to examine the pharmacokinetic properties of these eight hit compounds. Findings will aid researchers in utilizing interesting chemical structures as starting points in designing new therapeutic agents experimentally.