[HTML][HTML] Protein structure-based in-silico approaches to drug discovery: Guide to COVID-19 therapeutics
With more than 5 million fatalities and close to 300 million reported cases, COVID-19 is the
first documented pandemic due to a coronavirus that continues to be a major health …
first documented pandemic due to a coronavirus that continues to be a major health …
[HTML][HTML] Medicinal chemistry strategies towards the development of non-covalent SARS-CoV-2 Mpro inhibitors
L Song, S Gao, B Ye, M Yang, Y Cheng, D Kang… - … Pharmaceutica Sinica B, 2024 - Elsevier
The main protease (M pro) of SARS-CoV-2 is an attractive target in anti-COVID-19 therapy
for its high conservation and major role in the virus life cycle. The covalent M pro inhibitor …
for its high conservation and major role in the virus life cycle. The covalent M pro inhibitor …
Exploring the binding mechanism of PF-07321332 SARS-CoV-2 protease inhibitor through molecular dynamics and binding free energy simulations
The novel coronavirus disease, caused by severe acute respiratory coronavirus 2 (SARS-
CoV-2), rapidly spreading around the world, poses a major threat to the global public health …
CoV-2), rapidly spreading around the world, poses a major threat to the global public health …
Supervised Molecular Dynamics (SuMD) Insights into the mechanism of action of SARS-CoV-2 main protease inhibitor PF-07321332
The chemical structure of PF-07321332, the first orally available Covid-19 clinical candidate,
has recently been revealed by Pfizer. No information has been provided about the …
has recently been revealed by Pfizer. No information has been provided about the …
From the Wuhan-Hu-1 strain to the XD and XE variants: is targeting the SARS-CoV-2 spike protein still a pharmaceutically relevant option against COVID-19?
Since the outbreak of the COVID-19 pandemic in December 2019, the SARS-CoV-2
genome has undergone several mutations. The emergence of such variants has resulted in …
genome has undergone several mutations. The emergence of such variants has resulted in …
Thermal titration molecular dynamics (TTMD): Not your usual post-docking refinement
Molecular docking is one of the most widely used computational approaches in the field of
rational drug design, thanks to its favorable balance between the rapidity of execution and …
rational drug design, thanks to its favorable balance between the rapidity of execution and …
[HTML][HTML] In-silico investigation of phenolic compounds from leaves of Phillyrea angustifolia L. as a potential inhibitor against the SARS-CoV-2 main protease (Mpro …
There is currently a global COVID-19 pandemic caused by the severe acute respiratory
syndrome Coronavirus-2 (SARS-CoV-2) and its variants. This highly contagious viral …
syndrome Coronavirus-2 (SARS-CoV-2) and its variants. This highly contagious viral …
Targeting the I7L Protease: A Rational Design for Anti-Monkeypox Drugs?
The latest monkeypox virus outbreak in 2022 showcased the potential threat of this viral
zoonosis to public health. The lack of specific treatments against this infection and the …
zoonosis to public health. The lack of specific treatments against this infection and the …
Lessons learnt from COVID-19: computational strategies for facing present and future pandemics
Since its outbreak in December 2019, the COVID-19 pandemic has caused the death of
more than 6.5 million people around the world. The high transmissibility of its causative …
more than 6.5 million people around the world. The high transmissibility of its causative …
Tafenoquine and its derivatives as inhibitors for the severe acute respiratory syndrome coronavirus 2
The pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)
has severely affected human lives around the world as well as the global economy …
has severely affected human lives around the world as well as the global economy …