Plant-derived natural polyphenols as potential antiviral drugs against SARS-CoV-2 via RNA‐dependent RNA polymerase (RdRp) inhibition: an in-silico analysis
The sudden outburst of Coronavirus disease (COVID-19) caused by the Severe Acute
Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) poses a massive threat to global public …
Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) poses a massive threat to global public …
Elucidating biophysical basis of binding of inhibitors to SARS-CoV-2 main protease by using molecular dynamics simulations and free energy calculations
The recent outbreak of novel “coronavirus disease 2019”(COVID-19) has spread rapidly
worldwide, causing a global pandemic. In the present work, we have elucidated the …
worldwide, causing a global pandemic. In the present work, we have elucidated the …
Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors
WB Cardoso, SA Mendanha - Journal of molecular structure, 2021 - Elsevier
In this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible
repurposed-drugs candidates against SARS-CoV-2. To this end, we execute molecular …
repurposed-drugs candidates against SARS-CoV-2. To this end, we execute molecular …
Computational investigation of structural dynamics of SARS-CoV-2 methyltransferase-stimulatory factor heterodimer nsp16/nsp10 bound to the cofactor SAM
Recently, a highly contagious novel coronavirus disease 2019 (COVID-19), caused by
SARS-CoV-2, has emerged, posing a global threat to public health. Identifying a potential …
SARS-CoV-2, has emerged, posing a global threat to public health. Identifying a potential …
Blockage of the monoamine oxidase by a natural compound to overcome parkinson's disease via computational biology
M Sherafatizangeneh, C Farshadfar… - Journal of …, 2022 - World Scientific
The dopamine (DA) metabolism changes are significant in Parkinson's disease (PD). Levels
of monoamine oxidases (MAOs) play a critical role in DA metabolism and oxidative damage …
of monoamine oxidases (MAOs) play a critical role in DA metabolism and oxidative damage …
Anti-HIV potential of diarylpyrimidine derivatives as non-nucleoside reverse transcriptase inhibitors: Design, synthesis, docking, TOPKAT analysis and molecular …
In view of the low toxicity of NNRTIs in comparison to NRTIs, a new series of diarylpyrimidine
derivatives has been designed as NNRTIs against HIV-1. In silico studies using DS 3.0 …
derivatives has been designed as NNRTIs against HIV-1. In silico studies using DS 3.0 …
Investigating conformational dynamics of Lewis Y oligosaccharides and elucidating blood group dependency of cholera using molecular dynamics
R Roy, B Ghosh, P Kar - ACS omega, 2020 - ACS Publications
Cholera is caused by Vibrio cholerae and is an example of a blood-group-dependent
disease. Recent studies suggest that the receptor-binding B subunit of the cholera toxin (CT) …
disease. Recent studies suggest that the receptor-binding B subunit of the cholera toxin (CT) …
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 …
Plant-derived active compounds as a potential nucleocapsid protein inhibitor of SARS-CoV-2: an in-silico study
Abstract The coronavirus disease 2019 (COVID-19) is caused by SARS-CoV-2. This virus
has a high mismatch repair proofreading ability due to its unique exonuclease activity …
has a high mismatch repair proofreading ability due to its unique exonuclease activity …