… the inhibitory potential of natural bioactive compounds against cyclin-dependent kinase 13: virtual high throughput screening and MD simulation studies to target CDK …
… in the identification of novel lead compounds. The pharmacophore features of the known drug
… The promising hits need clinical exploration further to assess the efficacy and safety of the …
… The promising hits need clinical exploration further to assess the efficacy and safety of the …
Discovery of novel CDK8 inhibitors using multiple crystal structures in docking-based virtual screening
T Wang, Z Yang, Y Zhang, W Yan, F Wang, L He… - European journal of …, 2017 - Elsevier
… Virtual screening workflow We performed three-step in silico VS targeting multi-crystal CDK8
… throughout virtual screening using GOLD automatic virtual screening method, followed by …
… throughout virtual screening using GOLD automatic virtual screening method, followed by …
Uncovering potential CDK9 inhibitors from natural compound databases through docking-based virtual screening and MD simulations
… In this study, we employ in silico approaches including the … associated CDKs including
CDK7, CDK8, CDK9, CDK12, and … study is to find out the novel selective natural CDK9 inhibitor …
CDK7, CDK8, CDK9, CDK12, and … study is to find out the novel selective natural CDK9 inhibitor …
Computational studies to explore inhibitors against the cyclin-dependent kinase 12/13 enzyme: an insilco pharmacophore modeling, molecular docking and …
… screening of the natural product compound class against the dual CDK12/13 enzyme by
employing various in silico … using novel common feature-based pharmacophore modeling on …
employing various in silico … using novel common feature-based pharmacophore modeling on …
Computational Exploration of Anti-cancer Potential of Flavonoids against Cyclin-Dependent Kinase 8: An In Silico Molecular Docking and Dynamic Approach
S Rathod, K Shinde, J Porlekar, P Choudhari… - ACS …, 2022 - ACS Publications
… of phytochemicals were used to screen against CDK8. … Pharmacophore modeling was done
to explore the standard … in a complex with CDK8 was explored in the current study. In all the …
to explore the standard … in a complex with CDK8 was explored in the current study. In all the …
Hit discovery of potential CDK8 inhibitors and analysis of amino acid mutations for cancer therapy through computer-aided drug discovery
R Aghahasani, F Shiri, H Kamaladiny, F Haddadi… - BMC chemistry, 2024 - Springer
… Virtual screening is a … through in-silico (computer-based) screening of large libraries of
small molecules [48]. Three stages of virtual screening included structure-based pharmacophore …
small molecules [48]. Three stages of virtual screening included structure-based pharmacophore …
Identification of novel CDK 9 inhibitors based on virtual screening, molecular dynamics simulation, and biological evaluation
M Wu, J Han, Z Liu, Y Zhang, C Huang, J Li, Z Li - Life Sciences, 2020 - Elsevier
… Here, we aimed to explore novel CDK 9 inhibitors by using a hybrid virtual screening … Virtual
screening technology based on pharmacophore models has faster calculation speeds and …
screening technology based on pharmacophore models has faster calculation speeds and …
Recent advances on CDK inhibitors: An insight by means of in silico methods
M Tutone, AM Almerico - European Journal of Medicinal Chemistry, 2017 - Elsevier
… drug screening, utilizing 3D pharmacophore conformations … CDK8/19 dual inhibitors bearing
a novel 4,5-dihydrothieno-… on docking models of a lead compound, bound to CDK8. SAR …
a novel 4,5-dihydrothieno-… on docking models of a lead compound, bound to CDK8. SAR …
Targeting cyclin-dependent kinase 11: a computational approach for natural anti-cancer compound discovery
S Bhambri, PC Jha - Molecular Diversity, 2025 - Springer
… on the other hand, CDK7, CDK8, CDK9, and CDK11 are mainly … In this study, Receptor-based
pharmacophore modeling was … While this study offers meaningful insights through in silico …
pharmacophore modeling was … While this study offers meaningful insights through in silico …
Molecular modeling studies of novel naphthyridine and isoquinoline derivatives as CDK8 inhibitors
Q Li, K Feng, J Liu, Y Ren - Journal of Biomolecular Structure and …, 2021 - Taylor & Francis
… in SYBYL-X 2.0 to explore the binding mechanism between … Six CDK8 inhibitor structures
for the pharmacophore model … were screened, which might serve as the CDK8 inhibitors. …
for the pharmacophore model … were screened, which might serve as the CDK8 inhibitors. …