Pyrazolopyridine: An efficient pharmacophore in recent drug design and development

D Atukuri - Chemical Biology & Drug Design, 2022‏ - Wiley Online Library
Among the various heterocyclic molecules employed for drug design and discovery,
pyrazolopyridine is one of the promising pharmacophores. Pyrazolopyridine is a result of …

A review: Biological activities of novel cyanopyridine derivatives

Y Wu, T Wu, Y Huang - Archiv der Pharmazie, 2023‏ - Wiley Online Library
The discovery of new therapeutic drugs is heavily reliant on the structural diversity and
pharmacological properties of heterocyclic compounds. Pyridine heterocyclic‐related …

Discovery of pyrazolo [3, 4-d] pyrimidine and pyrazolo [4, 3-e][1, 2, 4] triazolo [1, 5-c] pyrimidine derivatives as novel CDK2 inhibitors: synthesis, biological and …

IF Nassar, MTA Aal, WA El-Sayed, MAE Shahin… - RSC …, 2022‏ - pubs.rsc.org
CDK2 inhibition is an appealing target for cancer treatment that targets tumor cells in a
selective manner. A new set of small molecules featuring the privileged pyrazolo [3, 4-d] …

A general picture of cucurbit [8] uril host–guest binding

Z Sun, Z Huai, Q He, Z Liu - Journal of chemical information and …, 2021‏ - ACS Publications
Describing, understanding, and designing complex interaction networks within
macromolecular systems remain challenging in modern chemical research. Host–guest …

Binding selectivity-dependent molecular mechanism of inhibitors towards CDK2 and CDK6 investigated by multiple short molecular dynamics and free energy …

L Wang, D Lu, Y Wang, X Xu, P Zhong… - Journal of Enzyme …, 2023‏ - Taylor & Francis
Understanding selectivity-dependent molecular mechanism of inhibitors towards CDK2 over
CDK6 is prominent for improving drug design towards the CDK family. Multiple short …

Synthesis, biological evaluation, and in silico studies of new CDK2 inhibitors based on pyrazolo[3,4-d]pyrimidine and pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine …

AA Mandour, IF Nassar, MT Abdel Aal… - Journal of enzyme …, 2022‏ - Taylor & Francis
Cyclin-dependent kinase inhibition is considered a promising target for cancer treatment for
its crucial role in cell cycle regulation. Pyrazolo pyrimidine derivatives were well established …

[HTML][HTML] Synthesis, in-silico studies, and biological evaluation of some novel 3-thiazolyl-indoles as CDK2–inhibitors

SM Gomha, MEA Zaki, D Maliwal, RRS Pissurlenkar… - Results in …, 2023‏ - Elsevier
The essential enzyme cyclin-dependent kinase 2 (CDK2) is a promising target for anticancer
drug development due to its pivotal role in regulating the cell cycle. This study aimed to …

Unveiling Conformational States of CDK6 Caused by Binding of Vcyclin Protein and Inhibitor by Combining Gaussian Accelerated Molecular Dynamics and Deep …

L Zhao, J Wang, W Yang, K Zhao, Q Sun, J Chen - Molecules, 2024‏ - mdpi.com
CDK6 plays a key role in the regulation of the cell cycle and is considered a crucial target for
cancer therapy. In this work, conformational transitions of CDK6 were identified by using …

[HTML][HTML] Molecular modelling of ionic liquids: General guidelines on fixed-charge force fields for balanced descriptions

Z Sun, Z Gong, L Zheng, P Kalhor, Z Huai, Z Liu - Journal of Ionic Liquids, 2022‏ - Elsevier
It has been increasingly common to investigate dynamic and thermodynamic properties of
green solvents at atomistic scales with molecular simulation. In this work, we present a …

[HTML][HTML] Discovery of new pyrazolopyridine, furopyridine, and pyridine derivatives as CDK2 inhibitors: Design, synthesis, docking studies, and anti-proliferative activity

AAH Abdel-Rahman, AKF Shaban, IF Nassar… - Molecules, 2021‏ - mdpi.com
New pyridine, pyrazoloyridine, and furopyridine derivatives substituted with naphthyl and
thienyl moieties were designed and synthesized starting from 6-(naphthalen-2-yl)-2-oxo-4 …