Pharmacophore Based Virtual Screening for Identification of Novel CDK2 Inhibitors ()
ABSTRACT
CDK2 is one of the most important members of Cyclin-dependent kinases. It is a
critical modulator of various oncogenic signaling pathways, and its activity is
vital for loss of proliferative control
during oncogenesis. This work has focused on developing a pharmacophore model
for CDK2 inhibitors by using a dataset of known inhibitors as a
pre-filter throughout the virtual screening and docking process. Consequently,
the best pharmacophore model was made of one hydrogen bond acceptor, and two
aromatic ring features with a high correlation value of 0.906. The validation findings
proved out that the selected model can be used as a filter to screen new
molecules like Enamine kinase hinge region directed library against CDK2.
As a result, 69 hits were subjected to molecular docking studies. Eventually,
three compounds (5909, 701 and 8397) scored good interaction
energy values and strong molecular interactions. Hence, they were identified as
leads for novel CDK2 inhibitors as anticancer drugs.
Share and Cite:
Issa, A. , Sliman, F. and Harbali, J. (2021) Pharmacophore Based Virtual Screening for Identification of Novel CDK
2 Inhibitors.
International Journal of Organic Chemistry,
11, 72-89. doi:
10.4236/ijoc.2021.112007.
Cited by
No relevant information.