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, Joaquín 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 Antiviral
K1 Ligands
K1 Drug discovery
K1 Drug design
K1 Proteasas 3C de coronavirus
K1 Productos biológicos
K1 Simulación del acoplamiento molecular
K1 Simulación de dinámica molecular
K1 Antivirales
K1 Ligandos
K1 Descubrimiento de drogas
K1 Diseño de fármacos
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 2021-10-29
LK http://hdl.handle.net/10668/4554
UL http://hdl.handle.net/10668/4554
LA en
NO Silva RC, Freitas HF, Campos JM, Kimani NM, Silva CHTP, Borges RS, et al. Natural Products-Based Drug Design against SARS-CoV-2 Mpro 3CLpro. Int J Mol Sci. 2021 Oct 29;22(21):11739
DS RISalud
RD Apr 4, 2025