About: Discovery of New Hydroxyethylamine Analogs against 3CL(pro) Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure

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About: Discovery of New Hydroxyethylamine Analogs against 3CL(pro) Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies 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 New Hydroxyethylamine Analogs against 3CL(pro) Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies
Creator	Kumar, Amit Pena, Lindomar Shankar, Uma Durvasula, Ravi Joshi, Sanjeev Kempaiah, Prakasha Kumar, Dhruv Kumar, Sumit Rathi, Brijesh Prem, ○ Sharma, Prakash
Source	Medline; PMC
abstract	[Image: see text] The novel coronavirus, SARS-CoV-2, has caused a recent pandemic called COVID-19 and a severe health threat around the world. In the current situation, the virus is rapidly spreading worldwide, and the discovery of a vaccine and potential therapeutics are critically essential. The crystal structure for the main protease (M(pro)) of SARS-CoV-2, 3-chymotrypsin-like cysteine protease (3CL(pro)), was recently made available and is considerably similar to the previously reported SARS-CoV. Due to its essentiality in viral replication, it represents a potential drug target. Herein, a computer-aided drug design (CADD) approach was implemented for the initial screening of 13 approved antiviral drugs. Molecular docking of 13 antivirals against the 3-chymotrypsin-like cysteine protease (3CL(pro)) enzyme was accomplished, and indinavir was described as a lead drug with a docking score of −8.824 and a XP Gscore of −9.466 kcal/mol. Indinavir possesses an important pharmacophore, hydroxyethylamine (HEA), and thus, a new library of HEA compounds (>2500) was subjected to virtual screening that led to 25 hits with a docking score more than indinavir. Exclusively, compound 16 with a docking score of −8.955 adhered to drug-like parameters, and the structure–activity relationship (SAR) analysis was demonstrated to highlight the importance of chemical scaffolds therein. Molecular dynamics (MD) simulation analysis performed at 100 ns supported the stability of 16 within the binding pocket. Largely, our results supported that this novel compound 16 binds with domains I and II, and the domain II–III linker of the 3CL(pro) protein, suggesting its suitability as a strong candidate for therapeutic discovery against COVID-19.
has issue date	2020-06-02(xsd:dateTime)
bibo:doi	10.1021/acs.jcim.0c00326
bibo:pmid	32551639
has license	no-cc
sha1sum (hex)	704e01b0be00d91ceed52c72e96c6d3cebee2a77
schema:url	https://doi.org/10.1021/acs.jcim.0c00326
resource representing a document's title	Discovery of New Hydroxyethylamine Analogs against 3CL(pro) Protein Target of SARS-CoV-2: Molecular Docking, Molecular Dynamics Simulation, and Structure–Activity Relationship Studies
has PubMed Central identifier	PMC7304236
has PubMed identifier	32551639
schema:publication	J Chem Inf Model
resource representing a document's body	covid:704e01b0be00d91ceed52c72e96c6d3cebee2a77#body_text
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