Computational Investigation of Ginsenoside F1 from Panax ginseng Meyer as p38 MAP Kinase Inhibitor: Molecular Docking and Dynamics Simulations, ADMET Analysis, and Drug Likeness Prediction.

Abstract

Ginsenoside F1 (G-F1) is biologically an active compoud isolated from Korean Panax ginseng Meyer. In the present study, the potential therapeutic effect of G-F1 were investigated by computational target fishing approaches including ADMET prediction, biological activity prediction from chemical structure, molecular docking, and molecular dynamics methods. Results were suggested to express the biological activity of G-F1 against p38 MAP kinase protein. The p38 MAP kinase protein is an important signal transducing enzyme involved in many cellular regulations, including signaling pathways, pain and inflammation. Numerous studies are shown that an abnormal activation of p38 MAP kinase leads to variety of diseases. The pharmacokinetic result proves that G- F1 can act non-toxic drug like molecule. In addition, molecular level interaction results of G- F1 with p38 MAP kinase active (binding) sites residues clearly defines its inhibitory action on p38 MAP kinase. Further, molecular dynamics study also supported p38 MAP kinase and G-F1 structural stability. Findings from out study will assist to discover the active drug like molecules from Panax ginseng with help of molecular modeling techniques.