[HTML][HTML] 3D-QSAR, docking, molecular dynamics simulation and free energy calculation studies of some pyrimidine derivatives as novel JAK3 inhibitors

A Balupuri, PK Balasubramanian, SJ Cho - Arabian Journal of Chemistry, 2020 - Elsevier
Abstract Janus kinase 3 (JAK3) is a promising drug target for the treatment of inflammatory
diseases, autoimmune disorders, organ transplant rejection and various cancers. In the …

p38 Mitogen-activated protein kinase inhibitors: a review on pharmacophore map** and QSAR studies

RP Gangwal, A Bhadauriya, MV Damre… - Current topics in …, 2013 - ingentaconnect.com
p38 mitogen-activated protein (MAP) kinases are the serine/threonine protein kinases,
which play a vital role in cellular responses to external stress signals. p38 MAP kinase …

Molecular Multi-Target Approach for Human Acetylcholinesterase, Butyrylcholinesterase and β-Secretase 1: Next Generation for Alzheimer's Disease Treatment

GO Mendes, SSR Pita, PB Carvalho, MP Silva… - Pharmaceuticals, 2023 - mdpi.com
Alzheimer's Disease (AD) is a neurodegenerative condition characterized by progressive
memory loss and other affected cognitive functions. Pharmacological therapy of AD relies on …

Discovery of novel acylhydrazone neuraminidase inhibitors

ZX Zhao, LP Cheng, M Li, W Pang, FH Wu - European Journal of Medicinal …, 2019 - Elsevier
Neuraminidase (NA) plays a crucial role in the replication and transmission of influenza
virus. NA inhibitors have been developed as effective treatments for influenza A and B …

3D QSAR studies, pharmacophore modeling and virtual screening on a series of steroidal aromatase inhibitors

H **e, K Qiu, X **e - International Journal of Molecular Sciences, 2014 - mdpi.com
Aromatase inhibitors are the most important targets in treatment of estrogen-dependent
cancers. In order to search for potent steroidal aromatase inhibitors (SAIs) with lower side …

Identification of potential human beta-secretase 1 inhibitors by hierarchical virtual screening and molecular dynamics

MR do Bomfim, DB Barbosa… - Journal of …, 2023 - Taylor & Francis
Alzheimer's disease (AD) is a neurodegenerative pathology responsible for 70% of
dementia cases worldwide. Despite its relevance, the few drugs available for the treatment …

A combined pharmacophore modeling, 3D QSAR and virtual screening studies on imidazopyridines as B-Raf inhibitors

H **e, L Chen, J Zhang, X **e, K Qiu, J Fu - International Journal of …, 2015 - mdpi.com
B-Raf kinase is an important target in treatment of cancers. In order to design and find potent
B-Raf inhibitors (BRIs), 3D pharmacophore models were created using the Genetic …

The discovery of potentially selective human neuronal nitric oxide synthase (nNOS) Inhibitors: a combination of pharmacophore modelling, CoMFA, virtual screening …

G Xu, Y Chen, K Shen, X Wang, F Li, Y He - International Journal of …, 2014 - mdpi.com
Neuronal nitric oxide synthase (nNOS) plays an important role in neurotransmission and
smooth muscle relaxation. Selective inhibition of nNOS over its other isozymes is highly …

In silico screening and study of novel ERK2 inhibitors using 3D QSAR, docking and molecular dynamics

S Larif, CB Salem, H Hmouda, K Bouraoui - Journal of Molecular Graphics …, 2014 - Elsevier
ERK2 is a dual specificity protein kinase, part of the Ras/Raf/MEK/ERK signal transduction
cascade. It forms an interesting target for inhibition based on its relationship with cell …

In silico analysis of the association relationship between neuroprotection and flavors of traditional Chinese Medicine based on the mGluRs

X Zhang, L Qiao, Y Chen, B Zhao, Y Gu, X Huo… - International Journal of …, 2018 - mdpi.com
The metabotropic glutamate receptors (mGluRs) are known as both synaptic receptors and
taste receptors. This feature is highly similar to the Property and Flavor theory of Traditional …