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 …
Exploring the activation mechanism of alcalase activity with pulsed electric field treatment: Effects on enzyme activity, spatial conformation, molecular dynamics …
Y Li, S Zhang, Z Bao, N Sun, S Lin - Innovative food science & emerging …, 2022 - Elsevier
This study used alcalase derived from Bacillus licheniformis as the research object. We
revealed the mechanism by which pulsed electric field (PEF) treatment increases alcalase …
revealed the mechanism by which pulsed electric field (PEF) treatment increases alcalase …
Screening of potential drug from Azadirachta Indica (Neem) extracts for SARS-CoV-2: An insight from molecular docking and MD-simulation studies
Abstract Azadirachta Indica (Neem) extracts have been known for their anti-bacterial and
other effects since ancient times. The present work examines the inhibitory activity of Neem …
other effects since ancient times. The present work examines the inhibitory activity of Neem …
[HTML][HTML] Computational investigations of three main drugs and their comparison with synthesized compounds as potent inhibitors of SARS-CoV-2 main protease (Mpro …
RK Mohapatra, L Perekhoda, M Azam… - Journal of King Saud …, 2021 - Elsevier
In this study, we examined five previously synthesized compounds and checked their
binding affinity towards the SARS-CoV-2 main protease (M pro) by molecular docking study …
binding affinity towards the SARS-CoV-2 main protease (M pro) by molecular docking study …
[HTML][HTML] Evaluation of certain medicinal plants compounds as new potential inhibitors of novel corona virus (COVID-19) using molecular docking analysis
AA Alrasheid, MY Babiker, TA Awad - In silico pharmacology, 2021 - Springer
SARS-CoV-2 is a new strain of coronavirus that appeared in China in December 2019, in
recent years, great progress has been made in developing new antiviral drugs, and natural …
recent years, great progress has been made in developing new antiviral drugs, and natural …
Modification of low-salt myofibrillar protein using combined ultrasound pre-treatment and konjac glucomannan for improving gelling properties: Intermolecular …
Y Gao, Y Hu, J Wang, HN Ahmad, J Zhu - International Journal of Biological …, 2023 - Elsevier
The quality deterioration of low-salt meat products has been gained ongoing focus of
researchers. In this study, konjac glucomannan (KGM) was used to alleviate the finiteness of …
researchers. In this study, konjac glucomannan (KGM) was used to alleviate the finiteness of …
Molecular docking identification for the efficacy of some zinc complexes with chloroquine and hydroxychloroquine against main protease of COVID-19
RK Hussein, HM Elkhair - Journal of Molecular Structure, 2021 - Elsevier
Vast amount of research has been recently conducted to discover drugs for efficacious
treatment of corona virus disease 2019 (COVID-19). The ambiguity about using …
treatment of corona virus disease 2019 (COVID-19). The ambiguity about using …
[HTML][HTML] Repurposing benzimidazole and benzothiazole derivatives as potential inhibitors of SARS-CoV-2: DFT, QSAR, molecular docking, molecular dynamics …
Abstract Density Functional Theory (DFT) and Quantitative Structure-Activity Relationship
(QSAR) studies were performed on four benzimidazoles (compounds 1–4) and two …
(QSAR) studies were performed on four benzimidazoles (compounds 1–4) and two …
Synthesis, crystal structure, computational study and anti-virus effect of mixed ligand copper (II) complex with ONS donor Schiff base and 1, 10-phenanthroline
B Mohan, M Choudhary - Journal of Molecular Structure, 2021 - Elsevier
This work deals with the synthesis, crystal structure, computational study and antiviral
potential of mixed ligand copper (II) complex [Cu (L)(phen)](1),(where, H 2 L=(Z)-N'-((E)-2 …
potential of mixed ligand copper (II) complex [Cu (L)(phen)](1),(where, H 2 L=(Z)-N'-((E)-2 …
Structural studies and molecular dynamic simulations of polyphenol oxidase treated by high pressure processing
H Zhou, F Wang, H Niu, L Yuan, J Tian, S Cai, X Bi… - Food Chemistry, 2022 - Elsevier
High pressure processing (HPP) exhibited different effect on polyphenol oxidase (PPO), but
the conformational changes was not clear yet. In this study, molecular dynamics simulation …
the conformational changes was not clear yet. In this study, molecular dynamics simulation …