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

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 different compounds 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 pre-diction 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-methox ydihydrochalcone, beta-Sitosterol, and vitamin E ranged from 890 to 5000 mg kg -1 in 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.(c) 2022 The Author(s). Published by Elsevier B.V. on behalf of King Saud University. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

Automated summary

The aim of this study was to investigate the bioactive molecules in Dracaena cinnabari extract and evaluate their therapeutic potential using various analysis methods. The results showed the presence of 25 different compounds in the extract, with beta-Sitosterol and stigmasterol identified as the lead compounds. Molecular docking studies indicated a strong binding affinity of these compounds to the dengue virus and Aedes aegypti. Moreover, toxicity prediction suggested the safety of beta-Sitosterol and 4,4'-Dihydroxy-2 methoxydihydrochalcone. Overall, this study highlights the potential of D. cinnabari as a source of promising molecules, although further in vivo and in vitro investigations are needed.