Misra, R.N., Xiao, H.Y., Kim, K.S., Lu, S., Han, W.C., Barbosa, S.A., Hunt, J.T., Rawlins, D.B., Shan, W., Ahmed, S.Z., Qian, L., Chen, B.C., Zhao, R., Bednarz, M.S., Kellar, K.A., Mulheron, J.G., Batorsky, R., Roongta, U., Kamath, A., Kimball, S.D., et al. (2004) N-(Cycloalkylamino)acyl-2-aminothiazole Inhibitors of Cyclin-Dependent Kinase 2. N-[5-[[[5-(1,1-Dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4-piperidinecarboxamide (BMS-387032), a Highly Efficacious and Selective Antitumor Agent. Journal of Medicinal Chemistry, 47, 1719-1728.
https://doi.org/10.1021/jm0305568

has been cited by the following article:

• TITLE: Pharmacophore Based Virtual Screening for Identification of Novel CDK2 Inhibitors

  AUTHORS: Amar Issa, Faten Sliman, Jehad Harbali

  KEYWORDS: CDK2, Cancers, Docking, Inhibitors, Pharmacophore, Virtual Screening

  JOURNAL NAME: International Journal of Organic Chemistry, Vol.11 No.2, June 30, 2021

  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.