揭示桑叶肝脏保护潜力的分子内研究对接和 ADMET 分析

IF 0.1 Q4 MEDICINE, RESEARCH & EXPERIMENTAL
Abha Lichade, Aayushi Deshmukh, Yashwant D. Nakhate, Pranali Kalambe
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引用次数: 0

摘要

药物发现过程的目标是寻找能与已知参与致病的特定靶点结合的新药物分子。本研究旨在通过分子对接和基于 ADMET 的虚拟筛选来开发配体,从而确定 TGF-β-type-I 受体(PDB Id-1VJY)的潜在抑制剂。为此,我们利用了白桑树的植物性产品数据库。通过分子对接研究对确定为活性物质的结果进行了评估,以深入了解它们与目标蛋白质的潜在结合相互作用。1-deoxynojirimycin (A1)、儿茶素 (A2)、矢车菊苷-3-芸香糖苷 (A3)、环木犀草素 (A4)、堪非醇 (A5)、Kuwanon-G (A6)、桑黄素 (A7)、A8), Mulberrofuran-G (A9), Quercetin-3-(6-malonylglucoside) (A10), Quercitrin (A11), Rutin (A12), 被选中进行分子对接。基于 ADMET 的虚拟筛选配体/化合物(A1、A2、A4、A5、A7、A8、A9)通过了 lipinski 规则。化合物 A4(-10.7 kcal/mol)、A5(-10.4 kcal/mol)和 A8(-9.9 kcal/mol)与 TGF-β-type-I 受体活性位点的结合亲和力最高。总之,根据对接得分和 ADMET 虚拟筛选,环小檗碱(A4)(-10.7 kcal/mol)与 TGF-β-type-I 受体的亲和力更强,可在寻找肝保护剂时进一步研究。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Insilico Studies Unveiling the Hepatoprotective Potential of Morus alba Linn: Docking and ADMET Analysis
The goal of the drug discovery process is to search for new drug molecules which can bind to a specific target known to be involved in causing a disease. This study aims to identify potential inhibitors against the TGF-β-type-I receptor (PDB Id-1VJY) by developing ligands through molecular docking and ADMET-based virtual screening. The plant-based nature product database of Morus alba Linn  is utilized for this purpose. The resultants hits, identified as actives were evaluated by molecular docking studies to get insight into their potential binding interaction with the target protein. 1-deoxynojirimycin (A1), Catechin (A2), Cyanidine-3-rutinoside (A3), Cyclomulberrin (A4), Kaempferol (A5), Kuwanon-G (A6), Morusin (A7), Mulberrin (A8), Mulberrofuran-G (A9), Quercetin-3-(6-malonylglucoside) (A10), Quercitrin (A11), Rutin (A12), were selected for the molecular docking.ADMET based virtual screening ligand/Compound (A1, A2, A4, A5, A7, A8, A9) passes the lipinski’s rule. Compound A4 (-10.7 kcal/mol), A5 (-10.4 kcal/mol) and A8 (-9.9 kcal/mol) had the highest binding affinity to the active site in TGF-β-type-I receptor. In conclusion, based on docking score and ADMET virtual screening, Cyclomulberrine (A4) (-10.7 kcal/mol) more affinity toward the TGF-β-type-I receptor that could be investigated further in the search for Hepatoprotective agent. 
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来源期刊
International Journal of Ayurvedic Medicine
International Journal of Ayurvedic Medicine MEDICINE, RESEARCH & EXPERIMENTAL-
自引率
50.00%
发文量
87
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