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

Current computer-aided drug design Pub Date : 2024-01-01 DOI:10.2174/0115734099266270230925090023

Diksha Choudhary, Rajwinder Kaur, Nidhi Rani, Thakur Gurjeet Singh, Bhupinder Kumar

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Abstract

Background: Ginseng (Panax 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 Panax ginseng that possess a variety of beneficial pharmacological properties.

Objective: To explore the potential of phytoconstituents of Panax ginseng in the treatment of depression, a molecular modeling technique was utilized targeting monoamine oxidase-A (MAO-A).

Methods: 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.

Results: 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.

Conclusion: 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.

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人参植物成分作为MAO-A新治疗药物的Silico研究。

背景：人参是一种具有重要药用和营养价值的草本植物。人参自古以来就被用于治疗许多疾病，因为它具有许多治疗特性。人参中含有多种植物成分，具有多种有益的药理特性。目的：以单胺氧化酶a（MAOA）为靶点，采用分子模拟技术，探讨人参植物成分治疗抑郁症的潜力。方法：利用ChemBioDraw Ultra 12.0软件提取人参61种植物成分，并从RCSB PDB数据库中检索MAO-A酶的PDB。使用Molegro Virtual Docker软件（MVD 2010..4.1.0）对制备的配体进行MAO-A性质的筛选。使用瑞士ADME对所有制备的配位体的药物相似性进行评估。结果：在包括一个标准品在内的60种人参植物化学物质的对接研究中，进一步选择了15种具有最高对接得分和更好结合相互作用的植物成分进行吸收、分布、代谢和排泄（ADME）研究。与作为标准药物的Clorgyline相比，水苏糖（-227.287，17个相互作用）、拉菲糖（-222.157，14个相互作用。结论：水苏糖是目前研究中最有效的MAO-A酶抑制剂，可作为开发新型植物化学治疗抑郁症的潜在先导分子。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Current computer-aided drug design

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