Computational study on novel natural compound inhibitor targeting IDH1_R132H

2Citations
Citations of this article
6Readers
Mendeley users who have this article in their library.

Abstract

Isocitrate dehydrogenases (IDH) catalyze the oxidative decarboxylation of isocitrate to 2-oxoglutarate. IDH1 mutation has been reported in various tumors especially Cholangiocarcinoma, while the IDH1_R132H is reported to be the most common mutation of IDH1. IDH1_R132H inhibitors are effective anti-cancer drugs and have shown significant therapeutic effects in clinical. In this study, two novel natural compounds were identified to combine respectively with IDH1_R132H with a stronger binding force with conductive to interaction energy. They also showed low toxicity potential. Molecular dynamics simulation analysis demonstrated that the candidate ligands-IDH1_R132H complexes is stable in natural circumstances with favorable potential energy. Thus, Styraxlignolide F and Tremulacin were screened as promising IDH1_R132H inhibitors. We provide a solid foundation for the design and development of IDH1_R132H targeted drugs.

Cite

CITATION STYLE

APA

Zhou, B., Yang, F., Qin, L., Kuai, J., Yang, L., Zhang, L., … Wang, X. (2022). Computational study on novel natural compound inhibitor targeting IDH1_R132H. Aging, 14(13), 5478–5492. https://doi.org/10.18632/aging.204162

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free