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.

Document Type: Research article

Authors

1 Department of Oriental Medicinal Biotechnology, College of Life Sciences, Kyung Hee University, Giheung-gu, Yongin-si, Gyeonggi-do, Republic of Korea.

2 Graduate School of Biotechnology, College of Life Science, Kyung Hee University, Seocheon, Giheung-gu, Yonginsi, Gyeonggi-do, Republic of Korea.

Abstract

Ginsenoside F1 is a biologically active compound identified potential from Korean Panax ginseng Meyer. In the present study, the potential targets of ginsenoside 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 ginsenoside 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 ginsenoside F1 can act like drug like molecule and non-toxic. In addition, molecular level interaction result of ginsenoside F1 with p38 MAP kinase active (binding) sites residues clearly defines inhibitory action of p38 MAP kinase. Further, molecular dynamics study also supported p38 MAP kinase and ginsenoside 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.

Keywords

Main Subjects