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 …
Computer simulation of molecular recognition in biomolecular system: from in silico screening to generalized ensembles
Y Fukunishi, J Higo, K Kasahara - Biophysical Reviews, 2022 - Springer
Prediction of ligand-receptor complex structure is important in both the basic science and the
industry such as drug discovery. We report various computation molecular docking methods …
industry such as drug discovery. We report various computation molecular docking methods …
Synergistic interactions of repurposed drugs that inhibit Nsp1, a major virulence factor for COVID-19
HT Kao, A Orry, MG Palfreyman, B Porton - Scientific Reports, 2022 - nature.com
Nsp1 is one of the first proteins expressed from the SARS-CoV-2 genome and is a major
virulence factor for COVID-19. A rapid multiplexed assay for detecting the action of Nsp1 …
virulence factor for COVID-19. A rapid multiplexed assay for detecting the action of Nsp1 …
Aloin A inhibits SARS CoV-2 replication by targeting its binding with ACE2-Evidence from modeling-supported molecular dynamics simulation
The current study aimed to expand on the recently published results and assess the
inhibitory efficacy of aloin A against SARS CoV-2. In vitro testing of aloin A against SARS …
inhibitory efficacy of aloin A against SARS CoV-2. In vitro testing of aloin A against SARS …
Probing the mechanism of lysosomal activation by naringenin using two signature lysosomal enzymes as entry points
H Lu, Z Li, Y Zhou, H Jiang, H Wang, Y Liu… - Journal of Molecular …, 2023 - Elsevier
Naringenin is a flavonoid substance that is widely used in health products and cosmetics,
among others. Studies have shown that naringenin can activate lysosomes and thus inhibit …
among others. Studies have shown that naringenin can activate lysosomes and thus inhibit …
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS‐CoV‐2 pathway
The emergence of pandemic situations originated from severe acute respiratory syndrome
(SARS)‐CoV‐2 and its new variants created worldwide medical emergencies. Due to the …
(SARS)‐CoV‐2 and its new variants created worldwide medical emergencies. Due to the …
Unbinding of hACE2 and inhibitors from the receptor binding domain of SARS-CoV-2 spike protein
L Mishra, T Bandyopadhyay - Journal of Biomolecular Structure …, 2023 - Taylor & Francis
The first direful biomolecular event leading to COVID-19 disease is the SARS-CoV-2 virus
surface spike (S) protein-mediated interaction with the human transmembrane protein …
surface spike (S) protein-mediated interaction with the human transmembrane protein …
Identification of inhibitors against SARS-CoV-2 variants of concern using virtual screening and metadynamics-based enhanced sampling
Among the variants of SARS-CoV-2, some are more infectious than the Wild-type.
Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there …
Interestingly, these mutations enable the virus to evade the therapeutic efforts. Hence, there …
The Mode of Therapeutic Action of 2-deoxy D-glucose: Anti-Viral or Glycolysis Blocker?
Recently an anti-COVID-19 therapeutic application of the drug 2-deoxy-D-glucose (2-DG) an
analogue of glucose has been developed in collaboration between Institute of Nuclear …
analogue of glucose has been developed in collaboration between Institute of Nuclear …