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Molecular docking and ADMET analysis of synthetic statins for HMG-CoA reductase inhibition activity

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Title Molecular docking and ADMET analysis of synthetic statins for HMG-CoA reductase inhibition activity
 
Creator Toppo, Aditya L
Yadav, Manisha
Dhagat, Swasti
Ayothiraman, Seenivasan
Eswari, Jujjavarapu Satya
 
Subject Cerivastatin
Fluvastatin
HMG-CoA reductase
Hypercholesterolemia
Rosuvastatin
 
Description 127-134
Hypercholesterolemia is a serious condition that may lead to coronary heart disease, heart attack and stroke raising the rate of morbidity and mortality in hypocholesterolemic patients. Statins are one of the largest selling drugs for hypercholesterolemia. They serve as potential competitive inhibitors of HMG-CoA reductase that catalyzes the rate-limiting step of cholesterol biosynthesis cascade. They can be broadly classified into fermentation-derived, semisynthetic and synthetic statins. For the current study, synthetic statins like fluvastatin, cerivastatin, rosuvastatin were subjected to in silico analysis for their competitive binding with HMG-CoA reductase through molecular docking. The molecular interaction between HMG-CoA reductase with statins and their ADMET properties were studied using Maestro suite of Schrödinger software. The results of molecular docking depicted that fluvastatin had the highest docking score while that of rosuvastatin was the least. The prediction of pharmacokinetics of drug performed by QikProp also pointed the efficacy of fluvastatin as a potent inhibitor for HMG-CoA reductase enabling it to be an effective drug to treat hypercholesterolemia among the three synthetic statins.
 
Date 2021-03-11T07:22:08Z
2021-03-11T07:22:08Z
2021-04
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscair.res.in/handle/123456789/56488
 
Language en_US
 
Rights CC Attribution-Noncommercial-No Derivative Works 2.5 India
 
Publisher NISCAIR-CSIR, India
 
Source IJBB Vol.58(2) [April 2021]