Benchmark of popular free energy approaches revealing the inhibitors binding to SARS-CoV-2 Mpro

ST Ngo, NM Tam, MQ Pham… - Journal of Chemical …, 2021‏ - ACS Publications
The COVID-19 pandemic has killed millions of people worldwide since its outbreak in
December 2019. The pandemic is caused by the SARS-CoV-2 virus whose main protease …

Dynamic Profiling of β-Coronavirus 3CL Mpro Protease Ligand-Binding Sites

E Cho, M Rosa, R Anjum, S Mehmood… - Journal of Chemical …, 2021‏ - ACS Publications
β-coronavirus (CoVs) alone has been responsible for three major global outbreaks in the
21st century. The current crisis has led to an urgent requirement to develop therapeutics …

Identification of vitamin K3 and its analogues as covalent inhibitors of SARS-CoV-2 3CLpro

R Wang, Q Hu, H Wang, G Zhu, M Wang… - International Journal of …, 2021‏ - Elsevier
After the emergence of the pandemic, repurposed drugs have been considered as a quicker
way of finding potential antiviral agents. SARS-CoV-2 3CL pro is essential for processing the …

Bispecific repurposed medicines targeting the viral and immunological arms of COVID-19

MA Redhead, CD Owen, L Brewitz, AH Collette… - Scientific reports, 2021‏ - nature.com
Effective agents to treat coronavirus infection are urgently required, not only to treat COVID-
19, but to prepare for future outbreaks. Repurposed anti-virals such as remdesivir and …

Potentiality of Moringa oleifera against SARS-CoV-2: identified by a rational computer aided drug design method

D Sen, S Bhaumik, P Debnath… - Journal of Biomolecular …, 2022‏ - Taylor & Francis
Abstract Coronavirus disease 2019 (COVID-19) has created a global human health crisis
and economic setbacks. Lack of specific therapeutics and limited treatment options against …

COVID-19 multi-targeted drug repurposing using few-shot learning

Y Liu, Y Wu, X Shen, L **e - Frontiers in Bioinformatics, 2021‏ - frontiersin.org
The life-threatening disease COVID-19 has inspired significant efforts to discover novel
therapeutic agents through repurposing of existing drugs. Although multi-targeted …

A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment

R Kumar, V Kumar, KW Lee - Computers in biology and medicine, 2021‏ - Elsevier
The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has caused over 1.4
million deaths worldwide. Repurposing existing drugs offers the fastest opportunity to …

Comprehensive consensus analysis of SARS-CoV-2 drug repurposing campaigns

H Mslati, F Gentile, C Perez… - Journal of Chemical …, 2021‏ - ACS Publications
The current COVID-19 pandemic has elicited extensive repurposing efforts (both small and
large scale) to rapidly identify COVID-19 treatments among approved drugs. Herein, we …

[HTML][HTML] Top-down and bottom-up proteomics methods to study RNA virus biology

Y Simanjuntak, K Schamoni-Kast, A Grün, C Uetrecht… - Viruses, 2021‏ - mdpi.com
RNA viruses cause a wide range of human diseases that are associated with high mortality
and morbidity. In the past decades, the rise of genetic-based screening methods and high …

Targeted design of drug binding sites in the main protease of SARS-CoV-2 reveals potential signatures of adaptation

AK Padhi, T Tripathi - Biochemical and biophysical research …, 2021‏ - Elsevier
Several existing drugs are currently being tested worldwide to treat COVID-19 patients.
Recent data indicate that SARS-CoV-2 is rapidly evolving into more transmissible variants. It …