Potential human cholesterol esterase inhibitor design: benefits from the molecular dynamics simulations and pharmacophore modeling studies

S John, S Thangapandian, KW Lee - Journal of Biomolecular …, 2012 - Taylor & Francis
Human pancreatic cholesterol esterase (hCEase) is one of the lipases found to involve in
the digestion of large and broad spectrum of substrates including triglycerides …

Discovery of potential pancreatic cholesterol esterase inhibitors using pharmacophore modelling, virtual screening, and optimization studies

S John, S Thangapandian, S Sakkiah… - Journal of enzyme …, 2011 - Taylor & Francis
Pancreatic cholesterol esterase (CEase) is a serine hydrolase involved in the hydrolysis of
variety of lipids and transport of free cholesterol. In this study, pharmacophore hypotheses …

New insights in the activation of human cholesterol esterase to design potent anti-cholesterol drugs

S John, S Thangapandian, P Lazar, M Son, C Park… - Molecular …, 2014 - Springer
Primary hypercholesterolemia is the root cause for major health issues like coronary heart
disease and atherosclerosis. Regulating plasma cholesterol level, which is the product of …

[HTML][HTML] Ligand-based pharmacophore modeling, molecular docking, and molecular dynamic studies of HMG-CoA reductase inhibitors

J Junaidin, D Lestari, MF Kurniawan… - Informatics in Medicine …, 2022 - Elsevier
Cardiovascular diseases (CVDs) are the leading causes of death, morbidity, and health
expenses in developed and developing countries. Hyperlipidemia is the increase in plasma …

Computer-aided molecular design of novel HMG-CoA reductase inhibitors for the treatment of hypercholesterolemia

VB Da Silva, WJ Andrioli, I Carvalho… - Journal of Theoretical …, 2007 - World Scientific
Elevated cholesterol levels are a primary risk factor for the development of coronary artery
disease. Dietary changes associated with drug therapy can reduce high serum cholesterol …

Discovery of potential cholesterol esterase inhibitors using in silico docking studies

T Sivashanmugam, S Muthukrishnan… - ||| Bangladesh …, 2013 - bdpsjournal.org
New drug discovery is considered broadly in terms of two kinds of investigational activities
such as exploration and exploitation. This study deals with the evaluation of the cholesterol …

159 Computational approach for optimizing inhibitors of 1HWK (HMG-CoA reductase)

R Annabhimoju, U Vuruputuri - Journal of Biomolecular Structure …, 2013 - Taylor & Francis
Coronary heart disease is a leading cause of death, and represents an increasing burden
on healthcare resources worldwide. It is one of the most investigated diseases in Medicinal …

Identification and synthesis of selective cholesterol esterase inhibitor using dynamic combinatorial chemistry

S Zhao, Y Wu, L Hu - Bioorganic Chemistry, 2022 - Elsevier
In this study, the concept of dynamic combinatorial chemistry (DCC) was applied to explore
novel cholesterol esterase (CEase) inhibitors. In the presence of enzyme, two substrates …

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

AL Toppo, M Yadav, S Dhagat, S Ayothiraman… - 2021 - nopr.niscpr.res.in
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 …

Considerations for docking of selective angiotensin-converting enzyme inhibitors

J Caballero - Molecules, 2020 - mdpi.com
The angiotensin-converting enzyme (ACE) is a two-domain dipeptidylcarboxypeptidase,
which has a direct involvement in the control of blood pressure by performing the hydrolysis …