Virtual screening, ADME/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19

Life Sciences
Lorane Izabel da Silva Hage-MelimCarlos Henrique Tomich de Paula da Silva

Abstract

The new Coronavirus (SARS-CoV-2) is the cause of a serious infection in the respiratory tract called COVID-19. Structures of the main protease of SARS-CoV-2 (Mpro), responsible for the replication of the virus, have been solved and quickly made available, thus allowing the design of compounds that could interact with this protease and thus to prevent the progression of the disease by avoiding the viral peptide to be cleaved, so that smaller viral proteins can be released into the host's plasma. These structural data are extremely important for in silico design and development of compounds as well, being possible to quick and effectively identify potential inhibitors addressed to such enzyme's structure. Therefore, in order to identify potential inhibitors for Mpro, we used virtual screening approaches based with the structure of the enzyme and two compounds libraries, targeted to SARS-CoV-2, containing compounds with predicted activity against Mpro. In this way, we selected, through docking studies, the 100 top-ranked compounds, which followed to subsequent studies of pharmacokinetic and toxicity predictions. After all the simulations and predictions here performed, we obtained 10 top-ranked compounds that were again in silico ...Continue Reading

Citations

Oct 24, 2020·Journal of Biomolecular Structure & Dynamics·Rajesh GhoshSnehasis Chowdhuri
Nov 5, 2020·Briefings in Bioinformatics·Serena DotoloRoberto Tagliaferri
Dec 1, 2020·Journal of Biomolecular Structure & Dynamics·Farwa BatoolMuhammad Saeed
Dec 5, 2020·Healthcare·Krzysztof LaudanskiCassie Solomon
Oct 3, 2020·Bioorganic & Medicinal Chemistry·Leandro Rocha SilvaEdeildo Ferreira da Silva-Júnior
Mar 5, 2021·Computers in Biology and Medicine·Muhammad I IsmailTamer M Ibrahim
Mar 3, 2021·Journal of Drug Delivery Science and Technology·Michelle Alvares SarcinelliHelvécio Vinícius Antunes Rocha
May 8, 2021·Expert Opinion on Drug Discovery·Mateus Sá Magalhães SerafimKathia Maria Honorio
Sep 15, 2020·Journal of Pharmaceutical Analysis·Chao LiuTai Yang
May 22, 2021·Computers in Biology and Medicine·Ganesh Prasad MishraAmit K Tiwari
May 17, 2021·Briefings in Bioinformatics·Yosef Masoudi-SobhanzadehAli Masoudi-Nejad
Oct 9, 2021·Briefings in Bioinformatics·Qiaoming LiuGuohua Wang

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Software Mentioned

Discovery Studio
GOLD
DEREK
DEREK ( Deductive Estimate of Risk from Existing Know - edge
BindingDB
QikProp

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