Concepedia

β-Blockers bearing hydroxyethylamine and hydroxyethylene as potential SARS-CoV-2 Mpro inhibitors: rational based design,<i>in silico</i>,<i>in vitro</i>, and SAR studies for lead optimization

Khaled M. Darwish, Raya Soltane, Amani Chrouda, Ahmed Mostafa, Noura M. Abo Shama, Sameh S. Elhady, Hamada S. Abulkhair, Ahmed E. Khodir, Ayman Abo Elmaaty, Ahmed A. Al‐Karmalawy

RSC Advances · 2021 · 67 citations · 61 references

DOIFull text

Open access

Concepts

Abstract

Hydroxyethylamine and hydroxyethylene moieties of β-blockers exert potential SARS-CoV-2 inhibitory effects: rational-based design and in silico , in vitro , and SAR Studies.

References

61

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

, , +12

Particle mesh Ewald: An <i>N</i>⋅log(<i>N</i>) method for Ewald sums in large systems

Tom Darden, Darrin M. York, Lee G. Pedersen · The Journal of Chemical Physics · 1993 · 30.7K citations · Full text

, , +13

Clinical course and risk factors for mortality of adult inpatients with COVID-19 in Wuhan, China: a retrospective cohort study

Fei Zhou, Ting Yu, Ronghui Du et al. · The Lancet · 2020 · 29.1K citations · Full text

, , +12

LINCS: A linear constraint solver for molecular simulations

Berk Hess, Henk Bekker, Herman J. C. Berendsen et al. · Journal of Computational Chemistry · 1997 · 17.1K citations

, , +14

A new coronavirus associated with human respiratory disease in China

Fan Wu, Zhao Su, Bin Yu et al. · Nature · 2020 · 12.9K citations · Full text

, , +13