RT Journal Article
T1 Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro
A1 Silva, Rai C.
A1 Freitas, Humberto F.
A1 Campos, Joaquin M.
A1 Kimani, Njogu M.
A1 Silva, Carlos H. T. P.
A1 Borges, Rosivaldo S.
A1 Pita, Samuel S. R.
A1 Santos, Cleydson B. R.
K1 COVID-19
K1 3CLpro
K1 natural products
K1 docking
K1 molecular dynamics
K1 druggability
K1 ADMET properties
K1 Respiratory syndrome coronavirus
K1 Predicting pocket druggability
K1 Human serum-albumin
K1 Molecular-dynamics
K1 High-throughput
K1 Web server
K1 In-silico
K1 Hot-spots
K1 Hydrogen-bond
K1 Binding
AB 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 SARS-CoV-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.
PB Mdpi
SN 1661-6596
YR 2021
FD 2021-11-01
LK https://hdl.handle.net/10668/28050
UL https://hdl.handle.net/10668/28050
LA en
DS RISalud
RD Apr 11, 2025