β-Blockers bearing hydroxyethylamine and hydroxyethylene as potential SARS-CoV-2 Mpro inhibitors: Rational based design, in silico, in vitro, and SAR studies for …
The global COVID-19 pandemic became more threatening especially after the introduction
of the second and third waves with the current large expectations for a fourth one as well …
of the second and third waves with the current large expectations for a fourth one as well …
Unravelling lead antiviral phytochemicals for the inhibition of SARS-CoV-2 Mpro enzyme through in silico approach
Abstract A new SARS coronavirus (SARS-CoV-2) belonging to the genus Betacoronavirus
has caused a pandemic known as COVID-19. Among coronaviruses, the main protease (M …
has caused a pandemic known as COVID-19. Among coronaviruses, the main protease (M …
SARS-CoV-2 Mpro inhibitors: identification of anti-SARS-CoV-2 Mpro compounds from FDA approved drugs
Recent outbreak of COVID-19 pandemic caused by severe acute respiratory syndrome-
Coronavirus-2 (SARS-CoV-2) has raised serious global concern for public health. The viral …
Coronavirus-2 (SARS-CoV-2) has raised serious global concern for public health. The viral …
[HTML][HTML] Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors: Molecular docking, molecular dynamics, and ADME scoring investigations
COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2
(SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused …
(SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused …
[HTML][HTML] Combined docking methods and molecular dynamics to identify effective antiviral 2, 5-diaminobenzophenonederivatives against SARS-CoV-2
The aim of this work is to contribute to the research in finding lead compounds for clinical
use, to identify new drugs that target the SARS-CoV-2 virus main protease (Mpro). In this …
use, to identify new drugs that target the SARS-CoV-2 virus main protease (Mpro). In this …
Pharmacokinetics and molecular docking studies of uridine derivatives as SARS-COV-2 Mpro inhibitors
In this investigation, we have optimized uridine and its acylated derivatives employing
density functional theory (DFT). All designed derivatives were optimized at the B3LYP/3-21G …
density functional theory (DFT). All designed derivatives were optimized at the B3LYP/3-21G …
Different compounds against Angiotensin-Converting Enzyme 2 (ACE2) receptor potentially containing the infectivity of SARS-CoV-2: an in silico study
Novel SARS coronavirus or SARS-CoV-2 is a novel coronavirus that was identified and
spread from Wuhan in 2019. On January 30th, the World Health Organization declared the …
spread from Wuhan in 2019. On January 30th, the World Health Organization declared the …
Identification of natural inhibitors against prime targets of SARS-CoV-2 using molecular docking, molecular dynamics simulation and MM-PBSA approaches
The recently emerged COVID-19 has been declared a pandemic by the World Health
Organization as to date; no therapeutic drug/vaccine is available for the treatment. Due to …
Organization as to date; no therapeutic drug/vaccine is available for the treatment. Due to …
Identification of natural inhibitors against SARS-CoV-2 drugable targets using molecular docking, molecular dynamics simulation, and MM-PBSA approach
PP Kushwaha, AK Singh, T Bansal, A Yadav… - Frontiers in cellular …, 2021 - frontiersin.org
The present study explores the SARS-CoV-2 drugable target inhibition efficacy of
phytochemicals from Indian medicinal plants using molecular docking, molecular dynamics …
phytochemicals from Indian medicinal plants using molecular docking, molecular dynamics …
Inhibitory efficiency of potential drugs against SARS-CoV-2 by blocking human angiotensin converting enzyme-2: Virtual screening and molecular dynamics study
Till date millions of people are infected by SARS-CoV-2 throughout the world, while no
potential therapeutics or vaccines are available to combat this deadly virus. Blocking of …
potential therapeutics or vaccines are available to combat this deadly virus. Blocking of …
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