About: Discovery of anti‐SARS coronavirus drug based on molecular docking and database screening

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An Entity of Type : schema:ScholarlyArticle, within Data Space : wasabi.inria.fr associated with source document(s)

Attributes	Values
type	Academic Article research paper schema:ScholarlyArticle
isDefinedBy	Covid-on-the-Web dataset
title	Discovery of anti‐SARS coronavirus drug based on molecular docking and database screening
Creator	Li, Jing Li, Chen, Hai-Feng Fan, ) Sun, Jian-Hua Yao, '
source	Medline; PMC
abstract	The active site of 3CL proteinase (3CL(pro)) for coronavirus was identified by comparing the crystal structures of human and porcine coronavirus. The inhibitor of the main protein of rhinovirus (Ag7088) could bind with 3CL(pro) of human coronavirus, then it was selected as the reference for molecular docking and database screening. The ligands from two databases were used to search potential lead structures with molecular docking. Several structures from natural products and ACD‐SC databases were found to have lower binding free energy with 3CL(pro) than that of Ag7088. These structures have similar hydrophobicity to Ag7088. They have complementary electrostatic potential and hydrogen bond acceptor and donor with 3CL(pro), showing that the strategy of anti‐SARS drug design based on molecular docking and database screening is feasible.
has issue date	2010-08-26(xsd:dateTime)
bibo:doi	10.1002/cjoc.20040220825
bibo:pmid	32313408
has license	no-cc
sha1sum (hex)	8f955ce4bb429aa019d97ef187eb5758bf82cd3b
schema:url	https://doi.org/10.1002/cjoc.20040220825
resource representing a document's title	Discovery of anti‐SARS coronavirus drug based on molecular docking and database screening
has PubMed Central identifier	PMC7162226
has PubMed identifier	32313408
schema:publication	Chin J Chem
resource representing a document's body	covid:8f955ce4bb429aa019d97ef187eb5758bf82cd3b#body_text
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