Thrombolytic Activity, Drug Likeness Property and ADME/T Analysis of Isolated Phytochemicals from Ginger (<i>Zingiber officinale</i>) Using <i>In Silico</i>Approaches

• 作者: Bishajit Sarkar Masuma Afrin Taniya Md. Asad Ullah Md. Nazmul Islam Prottoy Sohana Hossain Yusha Araf
• 来源期刊: 炎症(英文)
• 学科: 工学
• 关键词: ADME/T GINGER Isovanillin In Silico Molecular Docking THROMBOLYTIC Activity
• 年，卷（期）: yzyw_2019,（3）
• 页码范围: 29-43
• 页数: 15页
• 分类号: TS9

摘要

This experiment has been carried out to observe the potential thrombolytic activity of naturally occuring phytochemicals in Ginger (Zingiber officinale) and to analyze their drug likeness property and ADME/T profile. Thrombolytic activity of Ginger has already been confirmed in laboratory experiment and this study focuses on the molecular interactions among four phytocompounds (Isovanillin, Gingerol, Beta-sitosterol and 2,6-Dimethyl-2-octene-1,8-diol) found in Ginger and Tissue Plasminogen Activator (tPA). Present experiment is largely based on computer-aided drug design protocol where the strength of interaction is described as binding energy function. Isovanillin exhibited better docking score, and so this compound might have greater thrombolytic activity than others. Moreover, Isovanillin also suggested sound drug likeness property and ADME/T profile which predicts its safeness for consumption in human body. But Beta-sitosterol violated Lipinski’s rule of five and 2, 6-Dimethyl-2-octene-1,8-diol showed the lowest affinity of binding with tPA. However, further in vivo or in vitro study may be required to confirm the thrombolytic activity of Isovanillin.