[HTML][HTML] An overview of potential inhibitors targeting non-structural proteins 3 (PLpro and Mac1) and 5 (3CLpro/Mpro) of SARS-CoV-2
F Yan, F Gao - Computational and structural biotechnology journal, 2021 - Elsevier
There is an urgent need to develop effective treatments for coronavirus disease 2019
(COVID-19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS …
(COVID-19), which is caused by severe acute respiratory syndrome coronavirus 2 (SARS …
Docking covalent targets for drug discovery: stimulating the computer-aided drug design community of possible pitfalls and erroneous practices
The continuous approval of covalent drugs in recent years for the treatment of diseases has
led to an increased search for covalent agents by medicinal chemists and computational …
led to an increased search for covalent agents by medicinal chemists and computational …
Identification of potential plant bioactive as SARS-CoV-2 Spike protein and human ACE2 fusion inhibitors
R Singh, VK Bhardwaj, J Sharma, D Kumar… - Computers in Biology …, 2021 - Elsevier
The Spike receptor binding domain (S-RBD) from SARS-CoV-2, a crucial protein for the
entrance of the virus into target cells is known to cause infection by binding to a cell surface …
entrance of the virus into target cells is known to cause infection by binding to a cell surface …
[HTML][HTML] In-silico evaluation of bioactive compounds from tea as potential SARS-CoV-2 nonstructural protein 16 inhibitors
R Singh, VK Bhardwaj, J Sharma, R Purohit… - Journal of traditional and …, 2022 - Elsevier
Background and aim A novel coronavirus, called the severe acute respiratory syndrome
coronavirus 2 (SARS-CoV-2) has been found to cause COVID-19 in humans and some …
coronavirus 2 (SARS-CoV-2) has been found to cause COVID-19 in humans and some …
A computational approach for rational discovery of inhibitors for non-structural protein 1 of SARS-CoV-2
Abstract Background Non-structural protein 1 (Nsp1), a virulence agent of SARS-CoV-2, has
emerged as an important target for drug discovery. Nsp1 shuts down the host gene function …
emerged as an important target for drug discovery. Nsp1 shuts down the host gene function …
Design, synthesis, and molecular dynamics simulation studies of quinoline derivatives as protease inhibitors against SARS-CoV-2
A new series of quinoline derivatives has been designed and synthesized as probable
protease inhibitors (PIs) against severe acute respiratory syndrome coronavirus 2. In silico …
protease inhibitors (PIs) against severe acute respiratory syndrome coronavirus 2. In silico …
Exploring conformation changes of Janus kinase 2 pseudokinase mediated by mutations through Gaussian accelerated molecular dynamics and principal component …
H Bao, W He, J Chen - Journal of Biomolecular Structure and …, 2024 - Taylor & Francis
The pseudokinase domain (JH2) of the protein tyrosine kinase (Janus kinase 2, JAK2)
regulates the activity of a tyrosine kinase domain (JH1) in JAK2, which is further affected by …
regulates the activity of a tyrosine kinase domain (JH1) in JAK2, which is further affected by …
The switch states of the GDP-bound HRAS affected by point mutations: A study from Gaussian accelerated molecular dynamics simulations and free energy …
H Bao, W Wang, H Sun, J Chen - Journal of Biomolecular Structure …, 2024 - Taylor & Francis
Point mutations play a vital role in the conformational transformation of HRAS. In this work,
Gaussian accelerated molecular dynamics (GaMD) simulations followed by constructions of …
Gaussian accelerated molecular dynamics (GaMD) simulations followed by constructions of …
The main protease of SARS-CoV-2 as a target for phytochemicals against coronavirus
SS Issa, SV Sokornova, RR Zhidkin, TV Matveeva - Plants, 2022 - mdpi.com
In late December 2019, the first cases of COVID-19 emerged as an outbreak in Wuhan,
China that later spread vastly around the world, evolving into a pandemic and one of the …
China that later spread vastly around the world, evolving into a pandemic and one of the …
Traditional Chinese medicines against COVID-19: a global overview
CL Yao, WL Wei, JQ Zhang, QR Bi, JY Li… - World Journal of …, 2022 - journals.lww.com
Abstract Coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory
syndrome coronavirus 2, continues to be a global concern. Traditional Chinese medicines …
syndrome coronavirus 2, continues to be a global concern. Traditional Chinese medicines …