Apr 1, 2020

Molecular Docking Analysis Of Some Phytochemicals On Two SARS-CoV-2 Targets

BioRxiv : the Preprint Server for Biology
James E HayesJohn Chinyere Aguiyi

Abstract

Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) (previously called 2019 novel coronavirus (2019-nCoV) is the causative agent of coronavirus disease 2019 (COVID-19), a disease recently declared a global public health emergency by the World Health Organization. At the moment there is no available drug(s) and vaccine(s) for the treatment or prevention of COVID-19. SARS-CoV-2 spike envelope glycoprotein (S) and main protease (Mpro) are crucial determinants in the virus infectious process and have been recognized as key targets for therapeutics designs. In the present in silico study, a library of 22 phytochemicals with antiviral activity obtained from PubChem Database was screened for activity against 6lu7 and 6vsb with the PyRX software. Six lead compounds with binding energies within the range of -9 to -9.6 Kcal/mol were selected for molecular docking analyses against 6lu7. SwissADMET and Molinspiration Cheminformatics for CLogP (mean range of 0.77-8.72) of the lead compounds showed no correlation observed between lipophilicity and interaction with receptors and all the compounds except for baicalin exhibited drug-like properties based on Lipinski and Veber filter. The ADMET profile showed that lead compounds lack he...Continue Reading

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Mentioned in this Paper

Gene Polymorphism
Establishment and Maintenance of Localization
Genome-Wide Association Study
Biologic Segmentation
Lymphoma, Non-Hodgkin
Deoxyribonuclease I
Lymphocytes as Percentage of Blood Leukocytes (Lab Test)
Gene Expression
Study of Epigenetics
Blood

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