Small molecules in the treatment of COVID-19
S Lei, X Chen, J Wu, X Duan, K Men - Signal transduction and targeted …, 2022 - nature.com
The outbreak of COVID-19 has become a global crisis, and brought severe disruptions to
societies and economies. Until now, effective therapeutics against COVID-19 are in high …
societies and economies. Until now, effective therapeutics against COVID-19 are in high …
Role of proteolytic enzymes in the COVID-19 infection and promising therapeutic approaches
M Gioia, C Ciaccio, P Calligari, G De Simone… - Biochemical …, 2020 - Elsevier
In the Fall of 2019 a sudden and dramatic outbreak of a pulmonary disease (Coronavirus
Disease COVID-19), due to a new Coronavirus strain (ie, SARS-CoV-2), emerged in the …
Disease COVID-19), due to a new Coronavirus strain (ie, SARS-CoV-2), emerged in the …
Structure-Based Discovery of Novel Nonpeptide Inhibitors Targeting SARS-CoV-2 Mpro
J Yang, X Lin, N Xing, Z Zhang, H Zhang… - Journal of Chemical …, 2021 - ACS Publications
The continual spread of novel coronavirus disease 2019 (COVID-19) is caused by severe
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the …
acute respiratory syndrome coronavirus 2 (SARS-CoV-2), posing a severe threat to the …
Accelerating COVID-19 research using molecular dynamics simulation
The COVID-19 pandemic has emerged as a global medico-socio-economic disaster. Given
the lack of effective therapeutics against SARS-CoV-2, scientists are racing to disseminate …
the lack of effective therapeutics against SARS-CoV-2, scientists are racing to disseminate …
The dimer-monomer equilibrium of SARS-CoV-2 main protease is affected by small molecule inhibitors
The maturation of coronavirus SARS-CoV-2, which is the etiological agent at the origin of the
COVID-19 pandemic, requires a main protease Mpro to cleave the virus-encoded …
COVID-19 pandemic, requires a main protease Mpro to cleave the virus-encoded …
Accelerators for classical molecular dynamics simulations of biomolecules
Atomistic Molecular Dynamics (MD) simulations provide researchers the ability to model
biomolecular structures such as proteins and their interactions with drug-like small …
biomolecular structures such as proteins and their interactions with drug-like small …
Rutin is a low micromolar inhibitor of SARS-CoV-2 main protease 3CLpro: Implications for drug design of quercetin analogs
The pandemic, due to severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has
stimulated the search for antivirals to tackle COVID-19 infection. Molecules with known …
stimulated the search for antivirals to tackle COVID-19 infection. Molecules with known …
Molecular docking and dynamics study to explore phytochemical ligand molecules against the main protease of SARS-CoV-2 from extensive phytochemical datasets
Background The high transmission and pathogenicity of SARS-CoV-2 has led to a pandemic
that has halted the world's economy and health. The newly evolved strains and scarcity of …
that has halted the world's economy and health. The newly evolved strains and scarcity of …
Xanthohumol is a potent pan-inhibitor of coronaviruses targeting main protease
Coronaviruses cause diseases in humans and livestock. The SARS-CoV-2 is infecting
millions of human beings, with high morbidity and mortality worldwide. The main protease …
millions of human beings, with high morbidity and mortality worldwide. The main protease …
Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters
Abstract AutoDock Vina (Vina) achieved a very high docking‐success rate,, but give a rather
low correlation coefficient,, for binding affinity with respect to experiments. This low …
low correlation coefficient,, for binding affinity with respect to experiments. This low …