@misc{10481/71310,
year = {2021},
url = {http://hdl.handle.net/10481/71310},
abstract = {Coronavirus disease 2019 (COVID-19), caused by severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2), has received global attention due to the serious threat it poses to public
health. Since the outbreak in December 2019, millions of people have been affected and its rapid
global spread has led to an upsurge in the search for treatment. To discover hit compounds that can
be used alone or in combination with repositioned drugs, we first analyzed the pharmacokinetic
and toxicological properties of natural products from Brazil’s semiarid region. After, we analyzed
the site prediction and druggability of the SARS-CoV-2 main protease (Mpro), followed by docking
and molecular dynamics simulation. The best SARS-CoV-2 Mpro complexes revealed that other
sites were accessed, confirming that our approach could be employed as a suitable starting protocol
for ligand prioritization, reinforcing the importance of catalytic cysteine-histidine residues and
providing new structural data that could increase the antiviral development mainly against SARSCoV-2. Here, we selected 10 molecules that could be in vitro assayed in response to COVID-19. Two
compounds (b01 and b02) suggest a better potential for interaction with SARS-CoV-2 Mpro and could
be further studied.},
organization = {Research Dean and Graduate Studies of the Federal
University of Pará (PROPESP/UFPA)},
organization = {Brazilian National Council for Scientific and Technological
Development (CNPq)},
organization = {Brazilian Coordination for Improvement of Personnel Higher Education
(CAPES)},
organization = {Bahia Research Foundation (FAPESB, grant numbers APP071/2011, JCB-0039/2013,
and RED-008/2013)},
publisher = {MDPI},
keywords = {COVID-19},
keywords = {3CLpro},
keywords = {Natural products},
keywords = {Docking},
keywords = {Molecular dynamics},
keywords = {Molecular dynamics},
keywords = {ADMET properties},
title = {Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro},
doi = {10.3390/ijms222111739},
author = {Silva, Rai C. and Campos Rosa, Joaquín María},
}