SARS-CoV-2 non-structural proteins and their roles in host immune evasion
Coronavirus disease 2019 (COVID-19) has caused an unprecedented global crisis and
continues to threaten public health. The etiological agent of this devastating pandemic …
continues to threaten public health. The etiological agent of this devastating pandemic …
Methodology-centered review of molecular modeling, simulation, and prediction of SARS-CoV-2
Despite tremendous efforts in the past two years, our understanding of severe acute
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
respiratory syndrome coronavirus 2 (SARS-CoV-2), virus–host interactions, immune …
Recent developments in free energy calculations for drug discovery
The grand challenge in structure-based drug design is achieving accurate prediction of
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
binding free energies. Molecular dynamics (MD) simulations enable modeling of …
Identification of potential inhibitors against Epstein–Barr virus nuclear antigen 1 (EBNA1): An insight from docking and molecular dynamic simulations
Epstein–Barr virus (EBV), a known tumorigenic virus, is associated with various
neuropathies, including multiple sclerosis (MS). However, there is no anti-EBV FDA …
neuropathies, including multiple sclerosis (MS). However, there is no anti-EBV FDA …
Characterizing an allosteric inhibitor-induced inactive state in with-no-lysine kinase 1 using Gaussian accelerated molecular dynamics simulations
NA Jonniya, MF Sk, P Kar - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
The With-No-Lysine (WNK) kinase plays a significant role in controlling blood pressure and
body fluid homeostasis. Consequently, WNK1 is considered a potential target for treating …
body fluid homeostasis. Consequently, WNK1 is considered a potential target for treating …
A plausible contributor to multiple sclerosis; presentation of antigenic myelin protein epitopes by major histocompatibility complexes
Background Multiple sclerosis (MS) can be induced upon successful presentation of myelin
antigens by MHC I/II. Antigenic similarity between the myelin and viral proteins may worsen …
antigens by MHC I/II. Antigenic similarity between the myelin and viral proteins may worsen …
Unraveling the molecular mechanism of recognition of selected next-generation antirheumatoid arthritis inhibitors by Janus kinase 1
Rheumatoid arthritis (RA) is a chronic immune-related condition, primarily of joints, and is
highly disabling and painful. The inhibition of Janus kinase (JAK)-related cytokine signaling …
highly disabling and painful. The inhibition of Janus kinase (JAK)-related cytokine signaling …
Molecular simulation-based investigation of highly potent natural products to abrogate formation of the nsp10–nsp16 complex of sars-cov-2
The SARS-CoV-2 non-structural protein (nsp) nsp10–nsp16 complex is essential for the 2′-
O-methylation of viral mRNA, a crucial step for evading the innate immune system, and it is …
O-methylation of viral mRNA, a crucial step for evading the innate immune system, and it is …
Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies
Currently, no antiviral drug or vaccine is available to treat COVID-19 caused by SARS-CoV-
2. This underscores an urgent need for developing a drug against SARS-CoV-2. The main …
2. This underscores an urgent need for developing a drug against SARS-CoV-2. The main …
Identification of Food Compounds as inhibitors of SARS-CoV-2 main protease using molecular docking and molecular dynamics simulations
SARS-CoV-2 has rapidly emerged as a global pandemic with high infection rate. At present,
there is no drug available for this deadly disease. Recently, M pro (Main Protease) enzyme …
there is no drug available for this deadly disease. Recently, M pro (Main Protease) enzyme …