About: Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2

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About: Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) 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
has title	Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2
Creator	Singh, T Kaur, Punit Sharma, Sujata Pant, Pradeep Sharma, Mohita Sharma, Pradeep Vijayan, Viswanathan
Source	Medline; PMC
abstract	The recent outbreak of the SARS-CoV-2 virus leading to the disease COVID 19 has become a global pandemic that is spreading rapidly and has caused a global health emergency. Hence, there is an urgent need of the hour to discover effective drugs to control the pandemic caused by this virus. Under such conditions, it would be imperative to repurpose already known drugs which could be a quick and effective alternative to discovering new drugs. The main protease (Mpro) of SARS-COV-2 is an attractive drug target because of its essential role in the processing of the majority of the non-structural proteins which are translated from viral RNA. Herein, we report the high-throughput virtual screening and molecular docking studies to search for the best potential inhibitors against Mpro from FDA approved drugs available in the ZINC database as well as the natural compounds from the Specs database. Our studies have identified six potential inhibitors of Mpro enzyme, out of which four are commercially available FDA approved drugs (Cobicistat, Iopromide, Cangrelor, and Fortovase) and two are from Specs database of natural compounds (Hopeaphenol and Cyclosieversiodide-A). While Cobicistat and Fortovase are known as HIV drugs, Iopromide is a contrast agent and Cangrelor is an anti-platelet drug. Furthermore, molecular dynamic (MD) simulations using GROMACS were performed to calculate the stability of the top-ranked compounds in the active site of Mpro. After extensive computational studies, we propose that Cobicistat and Hopeaphenol show potential to be excellent drugs that can form the basis of treating COVID-19 disease. Communicated by Ramaswamy H. Sarma
has issue date	2020-08-03(xsd:dateTime)
bibo:doi	10.1080/07391102.2020.1798286
bibo:pmid	32741313
has license	no-cc
sha1sum (hex)	7fd88ccd059cfc985a09246b509b3688b76ea487
schema:url	https://doi.org/10.1080/07391102.2020.1798286
resource representing a document's title	Identification of potential drug candidates to combat COVID-19: a structural study using the main protease (mpro) of SARS-CoV-2
has PubMed Central identifier	PMC7441759
has PubMed identifier	32741313
schema:publication	Journal of biomolecular structure & dynamics
resource representing a document's body	covid:7fd88ccd059cfc985a09246b509b3688b76ea487#body_text
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