Computational approach for the design of potential spike protein binding natural compounds in SARS- CoV2
Authors:
Preprint
- 4 June 2020
- preprint
- Published by Springer Nature in Research Square
Abstract
Angiotensin converting enzyme 2 (ACE2) (EC:3.4.17.23) is a transmembrane protein which is considered as receptor for spike protein binding of novel coronavirus (SARS-CoV2). Since no specific medication is available to treat COVID-19, designing of new drug is important and essential. In this regard, in silico method plays an important role as it is rapid, cost effective, compared to the trial and error methods using experimental studies. Natural products are safe and easily available to treat coronavirus effected patients, in the present alarming situation. In this paper five phytochemicals which belong to flavonoid and anthraquinone subclass, selected as small molecules in molecular docking study of spike protein of SARS-CoV2 with its human receptor ACE2 molecule. From the detail analysis of their molecular binding site on spike protein binding site with its receptor, hesperidin, emodin and chrysin are selected as competent natural products from both Indian and Chinese medicinal plants, to treat COVID-19.Keywords
All Related Versions
This publication has 30 references indexed in Scilit:
- Angiotensin-converting enzyme 2 (ACE2) as a SARS-CoV-2 receptor: molecular mechanisms and potential therapeutic targetIntensive Care Medicine, 2020
- Evolution of the novel coronavirus from the ongoing Wuhan outbreak and modeling of its spike protein for risk of human transmissionScience China Life Sciences, 2020
- MolProbity: More and better reference data for improved all‐atom structure validationProtein Science, 2017
- Cardiovascular Effects of Hesperidin2014
- Polyphenols in Health and Disease2014
- How good is automated protein docking?Proteins: Structure, Function, and Bioinformatics, 2013
- Fast docking using the CHARMM force field with EADock DSSJournal of Computational Chemistry, 2011
- Use of the FACTS solvation model for protein–ligand docking calculations. Application to EADockJournal of Molecular Recognition, 2010
- Automated comparative protein structure modeling with SWISS‐MODEL and Swiss‐PdbViewer: A historical perspectiveElectrophoresis, 2009
- Emodin blocks the SARS coronavirus spike protein and angiotensin-converting enzyme 2 interactionAntiviral Research, 2007