About: In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones against essential proteins of SARS-CoV-2

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About: In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones against essential proteins of SARS-CoV-2 Goto Sponge NotDistinct Permalink

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type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones against essential proteins of SARS-CoV-2
Creator	Gowrivel Vijayakumar, Balaji Jayachandra, Jayadharini Joji, Annu Kannan, Tharanikkarasu Ramesh, Deepthi
source	Elsevier; Medline; PMC
abstract	Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is distinctly infective and there is an ongoing effort to find a cure for this pandemic. Flavonoids exist in many diets as well as in traditional medicine, and their modern subset, indole-chalcones, are effective in fighting various diseases. Hence, these flavonoids and structurally similar indole chalcones derivatives were studied in silico for their pharmacokinetic properties including absorption, distribution, metabolism, excretion, toxicity (ADMET) and anti-SARS-CoV-2 properties against their proteins, namely, RNA dependent RNA polymerase (rdrp), main protease (M(pro)) and Spike (S) protein via homology modelling and docking. Interactions were studied with respect to biology and function of SARS-CoV-2 proteins for activity. Functional/structural roles of amino acid residues of SARS-CoV-2 proteins and, the effect of flavonoid and indole chalcone interactions which may cause disease suppression are discussed. The results reveal that 30 compounds are capable of M(pro) deactivation as well as potentially lowering the efficiency of M(pro) function. Cyanidin may inhibit RNA polymerase function and, Quercetin is found to block interaction sites on the viral spike. These results suggest flavonoids and their modern pharmaceutical cousins, indole chalcones are capable of fighting SARS-CoV-2. The in vitro anti-SARS-CoV-2 activity of these 30 compounds needs to be studied further for complete understanding and confirmation of their inhibitory potential.
has issue date	2020-08-06(xsd:dateTime)
bibo:doi	10.1016/j.ejphar.2020.173448
bibo:pmid	32768503
has license	no-cc
sha1sum (hex)	c059bff4dc533a8d374a433d81cb2b0284c8bfa2
schema:url	https://doi.org/10.1016/j.ejphar.2020.173448
resource representing a document's title	In silico pharmacokinetic and molecular docking studies of natural flavonoids and synthetic indole chalcones against essential proteins of SARS-CoV-2
has PubMed Central identifier	PMC7406432
has PubMed identifier	32768503
schema:publication	Eur J Pharmacol
resource representing a document's body	covid:c059bff4dc533a8d374a433d81cb2b0284c8bfa2#body_text
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