Pharmacophore modeling, virtual screening, molecular docking studies and density functional theory approaches to identify novel ketohexokinase (KHK) inhibitors

R Kavitha, S Karunagaran, SS Chandrabose, KW Lee… - Biosystems, 2015 - Elsevier
Fructose catabolism starts with phosphorylation of d-fructose to fructose 1-phosphate, which
is performed by ketohexokinase (KHK). Fructose metabolism may be the key to understand …

Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors

X Zhang, F Song, GH Kuo, A Xiang, AC Gibbs… - Bioorganic & medicinal …, 2011 - Elsevier
A series of indazoles have been discovered as KHK inhibitors from a pyrazole hit identified
through fragment-based drug discovery (FBDD). The optimization process guided by both X …

Discover potential inhibitors for PFKFB3 using 3D-QSAR, virtual screening, molecular docking and molecular dynamics simulation

Y Bao, L Zhou, D Dai, X Zhu, Y Hu… - Journal of Receptors and …, 2018 - Taylor & Francis
Abstract The 6-phosphofructo-2-kinase/fructose-2, 6-bisphosphatase-3 (PFKFB3) is a
master regulator of glycolysis in cancer cells by synthesizing fructose-2, 6-bisphosphate (F …

Discovery of PF-06835919: a potent inhibitor of ketohexokinase (KHK) for the treatment of metabolic disorders driven by the overconsumption of fructose

K Futatsugi, AC Smith, M Tu, B Raymer… - Journal of Medicinal …, 2020 - ACS Publications
Increased fructose consumption and its subsequent metabolism have been implicated in
metabolic disorders such as nonalcoholic fatty liver disease and steatohepatitis …

3D-QSAR and molecular docking studies on pyrazolopyrimidine derivatives as glycogen synthase kinase-3β inhibitors

N Dessalew, DS Patel, PV Bharatam - Journal of Molecular Graphics and …, 2007 - Elsevier
Glycogen synthase kinase-3 (GSK-3), a serine/threonine kinase, is a fascinating enzyme
with diverse biological actions in intracellular signaling systems, making it an emerging …

Discovery of novel coumarin analogs against the α-glucosidase protein target of Diabetes mellitus: Pharmacophore-based QSAR, docking, and molecular dynamics …

AK Maurya, V Mulpuru, N Mishra - ACS omega, 2020 - ACS Publications
Diabetes mellitus (DM) is a chronic metabolic disease, the third killer of mankind. The finding
of potent drugs against diabetes remains challenging. In the present study, coumarin …

[PDF][PDF] The in silico identification of potent natural bioactive anti-dengue agents by targeting the human hexokinase 2 enzyme

F Ahammad, FAA Fuad - Proceedings of the 5th International …, 2019 - researchgate.net
Background: Hexokinase 2 (HKII) is a rate-limiting and the first key enzyme of glycolysis,
responsible for the biosynthesis of glucose-6-phospate (G6P) and is up-regulated in dengue …

In silico approaches to develop new phenyl-pyrimidines as glycogen synthase kinase 3 (GSK-3) inhibitors with halogen-bonding capabilities: 3D-QSAR CoMFA …

D Cabezas, G Mellado, N Espinoza… - Journal of …, 2023 - Taylor & Francis
Abstract Glycogen synthase kinase 3 (GSK-3) is involved in different diseases, such as
manic-depressive illness, Alzheimer's disease and cancer. Studies have shown that insulin …

Pyrimidinopyrimidine inhibitors of ketohexokinase: Exploring the ring C2 group that interacts with Asp-27B in the ligand binding pocket

BE Maryanoff, JC O'Neill, DF McComsey… - Bioorganic & medicinal …, 2012 - Elsevier
Inhibitors of ketohexokinase (KHK) have potential for the treatment of diabetes and obesity.
We have continued studies on a pyrimidinopyrimidine series of potent KHK inhibitors by …

Docking and QSAR analysis of tetracyclic oxindole derivatives as α-glucosidase inhibitors

M Asadollahi-Baboli, S Dehnavi - Computational Biology and Chemistry, 2018 - Elsevier
The α-glucosidase inhibitors are considered as important agents in drug discovery against
diabetes mellitus. Molecular docking and quantitative structure-activity relationship (QSAR) …