IN SILICO STUDY OF APIGENIN AND APIGETRIN AS INHIBITOR OF 3-HYDROXY-3-METHYL-GLUTAYL-COENZYME A REDUCTASE

Autor:	Elin Yulinah Sukandar, Irda Fidrianny, Dwintha Lestari
Rok vydání:	2017
Předmět:	Pharmacology biology Stereochemistry Coenzyme A Atorvastatin Pharmaceutical Science Reductase chemistry.chemical_compound chemistry Docking (molecular) Simvastatin Apigenin HMG-CoA reductase biology.protein medicine Pharmacology (medical) Binding site medicine.drug
Zdroj:	Asian Journal of Pharmaceutical and Clinical Research. 10:284
ISSN:	2455-3891 0974-2441
DOI:	10.22159/ajpcr.2017.v10i11.20493
Popis:	  Objective: The objectives of this research were to investigate in silico interaction between apigenin and apigetrin with 3-hydroxy-3-methyl-glutayl-coenzyme A (HMG Co-A) reductase, to find the most favorable binding site as well as to predict the binding mode.Materials and Methods: Docking calculation was performed by branded Sony Vaio PC Linux Ubuntu 14.04 LTS. The binding process based on the best docking result with HMG Co-A reductase was presented in two-dimensional diagram. Statin, atorvastatin, and R-mevalonate were used as standard.Results: Binding affinity and inhibition constant of R-mevalonate were Ei=−4.2 kcal/mol, Ki=836.78 I¼M; apigenin Ei=−7.0 kcal/mol, Ki=7.43 I¼M; apigetrin Ei=−5.9 kcal/mol, Ki=47.53 I¼M; simvastatin Ei=−8.2 kcal/mol; Ki=0.98 I¼M; atorvastatin Ei=−8.4 kcal/mol; Ki=0.7 I¼M. Apigenin had better binding interaction than apigetrin.Conclusion: Apigenin could be developed as anticholesterol.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a1f5fdcec7f09960805593f4c85a0929 https://doi.org/10.22159/ajpcr.2017.v10i11.20493 Zobrazit plný text záznamu