Computational approaches in preclinical studies on drug discovery and development
F Wu, Y Zhou, L Li, X Shen, G Chen, X Wang… - Frontiers in …, 2020 - frontiersin.org
Because undesirable pharmacokinetics and toxicity are significant reasons for the failure of
drug development in the costly late stage, it has been widely recognized that drug ADMET …
drug development in the costly late stage, it has been widely recognized that drug ADMET …
Structure-based inhibitor discovery of class I histone deacetylases (HDACs)
Y Luo, H Li - International Journal of Molecular Sciences, 2020 - mdpi.com
Class I histone deacetylases (HDACs) are promising targets for epigenetic therapies for a
range of diseases such as cancers, inflammations, infections and neurological diseases …
range of diseases such as cancers, inflammations, infections and neurological diseases …
[HTML][HTML] In silico analyses of toxicity of the major constituents of essential oils from two Ipomoea L. species
OS da Silva Júnior, CJP Franco, AAB de Moraes… - Toxicon, 2021 - Elsevier
Convolvulaceae Juss. is a family of vines and shrubs composed of species of ecological and
economic importance. Ipomoea asarifolia (Desr.) Roem. & Schult. and I. setifera Poir. are …
economic importance. Ipomoea asarifolia (Desr.) Roem. & Schult. and I. setifera Poir. are …
Investigation of the effects of porosity and volume fraction on the atomic behavior of cancer cells and microvascular cells of 3DN5 and 5OTF macromolecular structures …
Background and objective The molecular dynamics (MD) simulation is a powerful tool for
researching how cancer patients are treated. The efficiency of many factors may be …
researching how cancer patients are treated. The efficiency of many factors may be …
Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand-and structure-based virtual screening
Histone deacetylases (HDACs) as an important family of epigenetic regulatory enzymes are
implicated in the onset and progression of carcinomas. As a result, HDAC inhibition has …
implicated in the onset and progression of carcinomas. As a result, HDAC inhibition has …
Exploring the inhibitory activity of valproic acid against the HDAC family using an MMGBSA approach
Valproic acid (VPA) is a compound currently used in clinical practice for the treatment of
epilepsy as well as bipolar and mood disorders. VPA targets histone deacetylases (HDACs) …
epilepsy as well as bipolar and mood disorders. VPA targets histone deacetylases (HDACs) …
In the quest for histone deacetylase inhibitors: Current trends in the application of multilayered computational methods
Histone deacetylase (HDAC) inhibitors have gained attention over the past three decades
because of their potential in the treatment of different diseases including various forms of …
because of their potential in the treatment of different diseases including various forms of …
Insights into structural features of HDAC1 and its selectivity inhibition elucidated by Molecular dynamic simulation and Molecular Docking
Histone deacetylases (HDACs) are a family of proteins whose main function is the removal
of acetyl groups from lysine residues located on histone and non-histone substrates, which …
of acetyl groups from lysine residues located on histone and non-histone substrates, which …
The potential effects of clinical antidiabetic agents on SARS‐CoV‐2
H Qu, Y Zheng, Y Wang, H Li, X Liu, X **ong… - Journal of …, 2021 - Wiley Online Library
Abstract Background Coronavirus disease 2019 (COVID‐19), caused by severe acute
respiratory syndrome coronavirus‐2 (SARS‐CoV‐2), is currently posing significant threats to …
respiratory syndrome coronavirus‐2 (SARS‐CoV‐2), is currently posing significant threats to …
Homology modeling of human histone deacetylase 10 and design of potential selective inhibitors
Histone deacetylases (HDACs) are implicated in the pathology of various cancers, and their
pharmacological blockade has proven to be promising in reversing the malignant …
pharmacological blockade has proven to be promising in reversing the malignant …