In-silico Investigation of Ginseng Phytoconstituents as Novel Therapeutics Against MAO-A

• Published in: Current computer-aided drug design Vol. 20; no. 5; p. 711
• Main Authors: Choudhary, Diksha, Kaur, Rajwinder, Rani, Nidhi, Singh, Thakur Gurjeet, Kumar, Bhupinder
• Format: Journal Article
• Language: English
• Published: United Arab Emirates 01-01-2024
• Subjects: Computer Simulation; Humans; Ligands; Molecular Docking Simulation; Monoamine Oxidase - metabolism; Monoamine Oxidase Inhibitors - chemistry; Monoamine Oxidase Inhibitors - pharmacology; Panax - chemistry; Phytochemicals - chemistry; Phytochemicals - pharmacology; molecular docking; MAO-A; ADME; ginseng; ginesinoside; mental health; plants; diseases; stachyose
• ISSN: 1875-6697
• DOI: 10.2174/0115734099266270230925090023

Ginseng (
) is a herb of medicinal and nutritional importance. Ginseng has been used since ancient times for the treatment of numerous ailments as it has many therapeutic properties. Several phytoconstituents are present in
that possess a variety of beneficial pharmacological properties.
To explore the potential of phytoconstituents of
in the treatment of depression, a molecular modeling technique was utilized targeting monoamine oxidase-A (MAO-A).
A total of sixty-one phytoconstituents of ginseng were drawn with the help of ChemBioDraw Ultra 12.0 software and PDBs for MAO-A enzyme were retrieved from the RCSB PDB database. The prepared ligands were screened for MAO-A properties using the software Molegro Virtual Docker (MVD 2010.4.1.0). All the prepared ligands were evaluated for drug-likeliness properties using Swiss ADME.
Among the docking studies of 60 Ginseng phytochemicals including one standard, 15 phytoconstituents with the highest dock score and better binding interactions were selected further for absorption, distribution, metabolism and excretion (ADME) studies. Stachyose (-227.287, 17 interactions), Raffinose (-222.157, 14 interactions), and Ginsenoside Rg1 (-216.593, 10 interactions) were found to possess better interactions as compared to Clorgyline taken as a standard drug.
Stachyose was found to be the most potent inhibitor of MAO-A enzyme under investigation and can be a potential lead molecule for the development of newer phytochemical-based treatment of depression.