The main protease of SARS-CoV-2 as a target for phytochemicals against coronavirus
SS Issa, SV Sokornova, RR Zhidkin, TV Matveeva - Plants, 2022 - mdpi.com
In late December 2019, the first cases of COVID-19 emerged as an outbreak in Wuhan,
China that later spread vastly around the world, evolving into a pandemic and one of the …
China that later spread vastly around the world, evolving into a pandemic and one of the …
Analyzing 3D structures of the SARS-CoV-2 main protease reveals structural features of ligand binding for COVID-19 drug discovery
The severe acute respiratory syndrome-coronavirus 2 (SARS-CoV-2) main protease has an
essential role in viral replication and has become a major target for coronavirus 2019 …
essential role in viral replication and has become a major target for coronavirus 2019 …
Quantum chemical descriptors based on semiempirical methods for large biomolecules
IB Grillo, GA Urquiza-Carvalho… - The Journal of Chemical …, 2023 - pubs.aip.org
In this Review, we reviewed the efforts to expand the applications of conceptual density
functional theory reactivity descriptors and hard and soft acid and base principles for …
functional theory reactivity descriptors and hard and soft acid and base principles for …
Biophysical Interpretation of Evolutionary Consequences on the SARS-CoV2 Main Protease through Molecular Dynamics Simulations and Network Topology Analysis
N Sawang, S Phongphanphanee… - The Journal of …, 2023 - ACS Publications
In this study, we present a combined analysis procedure between atomistic molecular
dynamics (MD) simulations and network topology to obtain more understanding on the …
dynamics (MD) simulations and network topology to obtain more understanding on the …
Novel covalent and non-covalent complex-based pharmacophore models of SARS-CoV-2 main protease (Mpro) elucidated by microsecond MD simulations
Y Hayek-Orduz, AF Vásquez, MF Villegas-Torres… - Scientific Reports, 2022 - nature.com
As the world enters its second year of the pandemic caused by SARS-CoV-2, intense efforts
have been directed to develop an effective diagnosis, prevention, and treatment strategies …
have been directed to develop an effective diagnosis, prevention, and treatment strategies …
Thermostabilizing mechanisms of canonical single amino acid substitutions at a GH1 β‐glucosidase probed by multiple MD and computational approaches
REO Rocha, DCB Mariano, TS Almeida… - Proteins: Structure …, 2023 - Wiley Online Library
Abstract β‐glucosidases play a pivotal role in second‐generation biofuel (2G‐biofuel)
production. For this application, thermostable enzymes are essential due to the denaturing …
production. For this application, thermostable enzymes are essential due to the denaturing …
E-Volve: understanding the impact of mutations in SARS-CoV-2 variants spike protein on antibodies and ACE2 affinity through patterns of chemical interactions at …
VP Dos Santos, A Rodrigues, G Dutra, L Bastos… - PeerJ, 2022 - peerj.com
Background The SARS-CoV-2 pandemic reverberated, posing health and social hygiene
obstacles throughout the globe. Mutant lineages of the virus have concerned scientists …
obstacles throughout the globe. Mutant lineages of the virus have concerned scientists …
[HTML][HTML] Dock-able linear and homodetic di, tri, tetra and pentapeptide library from canonical amino acids: SARS-CoV-2 Mpro as a case study
Peptide-based therapeutics are increasingly pushing to the forefront of biomedicine with
their promise of high specificity and low toxicity. Although noncanonical residues can always …
their promise of high specificity and low toxicity. Although noncanonical residues can always …
In silico screening and identification of lead molecules from Garcinia gummi-gutta with multitarget activity against SARS-CoV-2
KJ Sugathan, S Sreekumar… - Journal of Applied …, 2024 - japsonline.com
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), the causative agent of
COVID-19, has affected the human population, resulting in multiple waves of pandemics …
COVID-19, has affected the human population, resulting in multiple waves of pandemics …
Computational Biology Laboratory-Combi-Lab
K dos Santos Machado, AV Werhli - Journal of Information and Data …, 2024 - sol.sbc.org.br
This article presents the Computational Biology-Combi-Lab research group at the
Universidade Federal do Rio Grande (FURG) which started its activities in 2011. The main …
Universidade Federal do Rio Grande (FURG) which started its activities in 2011. The main …