Dataset Information

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.

SUBMITTER: Noh HY

PROVIDER: S-EPMC6269553 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

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

Noh Hae-Yong HY Lu Jing J Hanif Siddiqi Muhammad M Natatajan Sathishkumar S Kang Sera S Ahn Sungeun S Kim Yeon-Ju YJ Yang Deok-Chun DC

Iranian journal of pharmaceutical research : IJPR 20180101 4

Ginsenoside F1 (G-F1) is biologically an active compoud isolated from Korean <i>Panax ginseng</i> 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 impor ...[more]

PMID: 30568690

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Project description:We aimed to investigate the effects of genome, age, and soil factors on cultivated Panax ginseng C. A. Meyer (CPG) compounds under identical climate and agronomic practices. Eight populations of CPG from different years and rhizosphere soils were collected from garden and cropland in the city of Ji'an, China. Inter-simple sequence repeat (ISSR) primers were used to detect genetic diversity and identity, and soil microbial community diversity. Soil enzyme activities and nutrients were also measured. The contents of total ginsenosides (TG), Rg1, Re, Rf, Rd, and ginsenoside extractions of CPG were analyzed by spectrophotometry and HPLC. The relative importance of each factor was analyzed by mathematical methods such as correlation analysis, stepwise line regression, and path analysis. Regression equations of similarity values of HPLC fingerprint (SVHF), richness index of HPLC fingerprint (RIHF) and the TG, Rg1, Re, Rf, and Rd contents with their respective significant correlation factors were obtained. For SVHF, the relative importance is age>microbial community diversity>genetic diversity. For RIHF, the relative importance is age>genetic diversity>microbial community diversity. For TG, Rg1, and Rf contents, the relative importance is age>microbial community diversity. Ginseng age and genetic identity influenced Rd content, and age was more important. Total phosphorus was the only directly negative effect on Re. According to regression equations and path analysis, increasing age and decreasing Shannon (H') could improve the TG, Rg1, and Rf contents, with little effect on SVHF. Adding age, genetic diversity, and decreasing Shannon (H') increased RIHF. Adding age and genetic identity could also improve Rd content. Appropriate decreases in total phosphorus might increase Re content. These findings are significant for CPG scientific cultivation methods, through which CPG bioactive ingredients could be finely controlled via regulation of genotypes and cultural conditions.

Dataset Information

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.

Publications

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

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