Multifaceted computational modeling in glycoscience
S Perez, O Makshakova - Chemical Reviews, 2022 - ACS Publications
Glycoscience assembles all the scientific disciplines involved in studying various molecules
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
and macromolecules containing carbohydrates and complex glycans. Such an ensemble …
Specific interactions of peripheral membrane proteins with lipids: what can molecular simulations show us?
AH Larsen, LH John, MSP Sansom… - Bioscience …, 2022 - portlandpress.com
Peripheral membrane proteins (PMPs) can reversibly and specifically bind to biological
membranes to carry out functions such as cell signalling, enzymatic activity, or membrane …
membranes to carry out functions such as cell signalling, enzymatic activity, or membrane …
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 …
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 …
An in-silico study on selected organosulfur compounds as potential drugs for SARS-CoV-2 infection via binding multiple drug targets
The emerging paradigm shift from 'one molecule, one target, for one disease'towards 'multi-
targeted small molecules' has paved an ingenious pathway in drug discovery in recent …
targeted small molecules' has paved an ingenious pathway in drug discovery in recent …
Structure-based design and synthesis of a novel long-chain 4′′-alkyl ether derivative of EGCG as potent EGFR inhibitor: in vitro and in silico studies
Herein, we report the discovery of a novel long-chain ether derivative of (−)-epigallocatechin-
3-gallate (EGCG), a major green tea polyphenol as a potent EGFR inhibitor. A series of …
3-gallate (EGCG), a major green tea polyphenol as a potent EGFR inhibitor. A series of …
[HTML][HTML] 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 …
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 …
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 …
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 …