Natural product-derived phytochemicals as potential agents against coronaviruses: A review
Coronaviruses are responsible for a growing economic, social and mortality burden, as the
causative agent of diseases such as severe acute respiratory syndrome (SARS), Middle …
causative agent of diseases such as severe acute respiratory syndrome (SARS), Middle …
Machine learning directed drug formulation development
Abstract Machine learning (ML) has enabled ground-breaking advances in the healthcare
and pharmaceutical sectors, from improvements in cancer diagnosis, to the identification of …
and pharmaceutical sectors, from improvements in cancer diagnosis, to the identification of …
[HTML][HTML] Modeling the expansion of virtual screening libraries
Recently,'tangible'virtual libraries have made billions of molecules readily available.
Prioritizing these molecules for synthesis and testing demands computational approaches …
Prioritizing these molecules for synthesis and testing demands computational approaches …
[HTML][HTML] Best practices for alchemical free energy calculations [article v1. 0]
Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …
associated with the transfer of molecules from one environment to another. The hallmark of …
[HTML][HTML] Potential therapeutic effects of dipyridamole in the severely ill patients with COVID-19
X Liu, Z Li, S Liu, J Sun, Z Chen, M Jiang… - … Pharmaceutica Sinica B, 2020 - Elsevier
Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection can cause acute
respiratory distress syndrome, hypercoagulability, hypertension, and multiorgan dysfunction …
respiratory distress syndrome, hypercoagulability, hypertension, and multiorgan dysfunction …
[HTML][HTML] Non-fluorinated non-solvating cosolvent enabling superior performance of lithium metal negative electrode battery
The growth of dendrites on lithium metal electrodes is problematic because it causes
irreversible capacity loss and safety hazards. Localised high-concentration electrolytes …
irreversible capacity loss and safety hazards. Localised high-concentration electrolytes …
Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs
Z Li, X Li, YY Huang, Y Wu, R Liu… - Proceedings of the …, 2020 - National Acad Sciences
The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2
(SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for …
(SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for …
Enhancing hit discovery in virtual screening through absolute protein–ligand binding free-energy calculations
In the hit identification stage of drug discovery, a diverse chemical space needs to be
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …
explored to identify initial hits. Contrary to empirical scoring functions, absolute protein …
Assessing the performance of MM/PBSA and MM/GBSA methods. 7. Entropy effects on the performance of end-point binding free energy calculation approaches
Entropy effects play an important role in drug–target interactions, but the entropic
contribution to ligand-binding affinity is often neglected by end-point binding free energy …
contribution to ligand-binding affinity is often neglected by end-point binding free energy …
A role for quercetin in coronavirus disease 2019 (COVID‐19)
G Derosa, P Maffioli, A D'Angelo… - Phytotherapy …, 2021 - Wiley Online Library
Several months ago, an outbreak of pneumonia of unknown aetiology was detected in
Wuhan City (China) and the aetiological agent of the atypical pneumonia was isolated by …
Wuhan City (China) and the aetiological agent of the atypical pneumonia was isolated by …