About: Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study

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About: Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study Goto Sponge NotDistinct Permalink

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
has title	Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study
Creator	Li, Shuang Wang, Li Yang, Haitao Chen, Cheng Fu, Sheng Bao, Bo-Bo Cai, Yan Lu, Wei Song, Fu-Hang Song, Guo-Qing Wang, Jian-Guo Wang, Zefang Zhang, Xu-Meng
Source	Elsevier; Medline; PMC
abstract	Abstract The worldwide outbreak of severe acute respiratory syndrome (SARS) in 2003 had caused a high rate of mortality. Main protease (Mpro) of SARS-associated coronavirus (SARS-CoV) is an important target to discover pharmaceutical compounds for the therapy of this life-threatening disease. During the course of screening new anti-SARS agents, we have identified that a series of unsymmetrical aromatic disulfides inhibited SARS-CoV Mpro significantly for the first time. Herein, 40 novel unsymmetrical aromatic disulfides were synthesized chemically and their biological activities were evaluated in vitro against SARS-CoV Mpro. These novel compounds displayed excellent IC 50 data in the range of 0.516–5.954 μM. Preliminary studies indicated that these disulfides are reversible and mpetitive inhibitors. A possible binding mode was generated via molecular docking simulation and a comparative field analysis (CoMFA) model was constructed to understand the structure-activity relationships. The present research therefore has provided some meaningful guidance to design and identify anti-SARS drugs with totally new chemical structures.
has issue date	2017-09-08(xsd:dateTime)
bibo:doi	10.1016/j.ejmech.2017.05.045
bibo:pmid	28624700
has license	els-covid
sha1sum (hex)	8c91f04711723df4b384552acd81f3d05569d36d
schema:url	https://doi.org/10.1016/j.ejmech.2017.05.045
resource representing a document's title	Discovery of unsymmetrical aromatic disulfides as novel inhibitors of SARS-CoV main protease: Chemical synthesis, biological evaluation, molecular docking and 3D-QSAR study
has PubMed Central identifier	PMC7115414
has PubMed identifier	28624700
schema:publication	European Journal of Medicinal Chemistry
resource representing a document's body	covid:8c91f04711723df4b384552acd81f3d05569d36d#body_text
is schema:about of	named entity 'AROMATIC' named entity 'THEIR' named entity 'SARS-COV' covid:arg/8c91f04711723df4b384552acd81f3d05569d36d named entity 'INHIBITORS' named entity 'MAIN' named entity 'THESE' named entity 'IN VITRO' named entity 'THERAPY' named entity 'PRO' named entity 'DATA' named entity 'PROTEASE' named entity 'NOVEL' named entity 'SARS-COV' named entity 'MAIN' named entity 'DISCOVERY' named entity 'NOVEL' named entity 'TIME' named entity 'DISPLAYED' named entity 'MOLECULAR DOCKING' named entity 'AROMATIC' named entity 'DISULFIDES' named entity 'DISULFIDES' named entity 'PROTEASE' named entity 'MORTALITY' named entity 'IMPORTANT' named entity 'NEW' named entity 'SARS' named entity 'SERIES' named entity 'CAUSED' named entity 'WORLDWIDE' named entity 'SCREENING' named entity 'CHEMICAL SYNTHESIS' named entity 'IDENTIFIED' named entity 'SYNTHESIZED' named entity 'DISEASE' named entity 'ACTIVITIES' named entity 'LIFE' named entity 'CHEMICALLY' named entity 'SEVERE ACUTE RESPIRATORY SYNDROME' named entity 'SARS-ASSOCIATED CORONAVIRUS' named entity 'PHARMACEUTICAL' named entity 'OUTBREAK' named entity 'EVALUATED' named entity 'BIOLOGICAL' named entity 'TARGET' named entity 'BIOLOGICAL EVALUATION' named entity '3D-QSAR' named entity 'HIGH RATE' named entity 'RANGE' named entity 'EXCELLENT' named entity 'HAVE' named entity 'COURSE' named entity 'STUDY' named entity 'DISCOVER' named entity 'INHIBITED' named entity 'SARS-associated coronavirus' named entity 'SARS-CoV' named entity 'aromatic' named entity 'SARS' named entity 'worldwide outbreak' named entity 'life-threatening disease' named entity 'SARS-CoV' named entity '3D-QSAR' named entity 'SARS-CoV' named entity 'SARS-CoV' named entity 'electrostatic' named entity 'arenavirus' named entity 'SARS'

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