Plausible computational insights and new atomic-level perspective of epicathechin gallate from Crataegus oxycantha extract in preventing caspase 3 activation in conditions like post-myocardial infarction.

Journal of Biomolecular Structure & Dynamics
Arul Salomee Kamalabai RavindranJayachandran K Swaminathan

Abstract

Cardiovascular disease (CVD) is the leading cause of mortality among the human species, however the non-existence of successful therapies to curtail the effect of Myocardial Infarction (MI) is a disquieting reality. Even though successful herbal formulations using Crataegus oxycantha (COC) is available, however, it is not recognized as an alternative medicine due to the lack of explanation on the molecular mechanism of COC extract on CVD conditions. In vivo studies revealed that COC extract significantly prevented caspase activation in conditions like post-MI; however, the role of a specific secondary metabolite that could be involved in this action is under quest. The present study, therefore, aims at predicting the plausible mechanism of action of key secondary metabolite in COC extract on apoptotic executioner caspase - caspase 3 during MI through in silico tools. The protein-protein interaction network, QikProp, and molecular docking studies were performed to identify the lead compound that revealed Epicatechin Gallate (ECG) of COC as an effective inhibitor against candidate MI/apoptosis mediator - caspase 3. The docked complex was further taken for molecular dynamics simulation, which was achieved through Desmond. Molecula...Continue Reading

References

Dec 22, 1995·Journal of Medicinal Chemistry· Ajay, M A Murcko
Jun 1, 1996·Current Opinion in Structural Biology·T Lengauer, M Rarey
Apr 14, 1999·Cell Death and Differentiation·A G Porter, R U Jänicke
Jul 27, 2001·Current Opinion in Chemical Biology·R Abagyan, M Totrov
Aug 29, 2009·International Journal of Developmental Neuroscience : the Official Journal of the International Society for Developmental Neuroscience·Chinnasamy ElangoS Niranjali Devaraj
Feb 23, 2010·Phytomedicine : International Journal of Phytotherapy and Phytopharmacology·J K SwaminathanP Kuppusamy
Mar 26, 2010·The International Journal of Developmental Biology·Dolores BussoRicardo D Moreno
Dec 7, 2010·Cardiovascular Pathology : the Official Journal of the Society for Cardiovascular Pathology·Mohana ThiruchenduranSivasitambaram Niranjali Devaraj
Apr 3, 2013·Cold Spring Harbor Perspectives in Biology·David R McIlwainTak W Mak
Jun 21, 2013·Journal of Biomolecular Structure & Dynamics·Muthusamy KarthikeyanGopinath Krishnasamy
Jul 10, 2013·BMC Cell Biology·Matthew BrentnallLawrence H Boise
Sep 5, 2013·Cold Spring Harbor Perspectives in Biology·Stephen W G Tait, Douglas R Green
May 5, 2016·Circulation·Dorairaj PrabhakaranAmbuj Roy
May 31, 2016·Laboratory Investigation; a Journal of Technical Methods and Pathology·Salma MalikDharamvir Singh Arya
May 13, 2017·Cell Death and Differentiation·Olivier Julien, James A Wells
Jan 27, 2018·Free Radical Biology & Medicine·Susana Cadenas
Feb 25, 2018·Biomedicine & Pharmacotherapy = Biomédecine & Pharmacothérapie·Kamal RanjbarBayan Fayazi
Mar 27, 2018·Oxidative Medicine and Cellular Longevity·Nadia AfsheenSaman Hina
Apr 19, 2018·Biomedicine & Pharmacotherapy = Biomédecine & Pharmacothérapie·Divya DasagrandhiJayachandran Kesavan Swaminathan

❮ Previous
Next ❯

Related Concepts

Related Feeds

Apoptotic Caspases

Apoptotic caspases belong to the protease enzyme family and are known to play an essential role in inflammation and programmed cell death. Here is the latest research.

Apoptosis

Apoptosis is a specific process that leads to programmed cell death through the activation of an evolutionary conserved intracellular pathway leading to pathognomic cellular changes distinct from cellular necrosis

Caspases in Metabolic Diseases

Caspases, the family of cysteine proteases are involved in programmed cell death, but their role in metabolic diseases, inflammation and immunity has been of interested. Discover the latest research on caspases in metabolic diseases here.

Related Papers

Phytomedicine : International Journal of Phytotherapy and Phytopharmacology
J K SwaminathanP Kuppusamy
Cellular Physiology and Biochemistry : International Journal of Experimental Cellular Physiology, Biochemistry, and Pharmacology
Yinyuan WuBaoqing Jia
The American Journal of Forensic Medicine and Pathology
Jacquelyn E Baker, Amanda J Jenkins
© 2021 Meta ULC. All rights reserved