Exploring the therapeutic potential of GC–MS separated compounds from Dracaena cinnabari against dengue virus and Aedes aegypti using in silico tools

Abstract

The paper's main aim was to investigate bioactive molecules in Dracaena cinnabari extract using gas chromatography-mass spectroscopy (GC–MS) and to assess their therapeutic potential using molecular docking algorithm, ProTox II and ADME studies on dengue virus and Aedes aegypti. Molecular docking was carried out using AutoDock Vina, followed by drug-likeness potential and toxicity using in silico tools (ProTox II and ADME). A total of 25 differentcompounds were detected in the methanol extract, and the major compounds were cis-13-Octadecenoic acid (19.04 %), n-Hexadecanoic acid (16.5 %), beta-Sitosterol (10.5 %), and n-Heptadecanol-1 (9.74 %). Molecular docking revealed that beta-Sitosterol and stigmasterol are the lead compounds and scored the highest docking value among the compounds. The best-docked ligand score for dengue virus was recorded for 4V0Q (stigmasterol, −9.0 kcal/mol), whereas the best-docked ligand score for Ae. agypti was recorded for 1PZ4 (beta-Sitosterol, −9.9 kcal/mol). The toxicity prediction for the beta-Sitosterol and 4,4′-Dihydroxy-2 methoxydihydrochalcone did not violate the Lipinski rules. The values of LD50 predicted using ProTox II revealed that stigmasterol, 4,4′-dihydroxy-2-methoxydihydrochalcone, beta-Sitosterol, and vitamin E ranged from 890 to 5000 mg kg − 1in a rat model. This study depicts the potential of promising molecules of D. cinnabari. However, in vivo and in vitro investigation is needed to support the results of this study.