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. ...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.展开更多
文摘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.
