Molecular Docking, QSAR Modeling, and ADMET Evaluation of Novel Pyrazolo-Pyrimidine Derivatives as Potential CDK-2 Inhibitors for Cancer Therapy

Year : 2026 | Volume : 16 | Issue : 02 | Page :
    By

    Anu Boora,

  • Sunil Kumar,

  1. Research Scholar, Department of Pharmacy, School of Pharmaceutical Sciences, Om Sterling Global University, Hisar-125001, Haryana, India
  2. Assistant Professor, Department of Pharmacy, Atam Institute of Pharmacy, Om Sterling Global University, Hisar-125001, Haryana, India

Abstract

Cyclin-dependent kinase-2 (CDK-2) is an essential regulator in cell cycle progression and is an important therapeutic target in cancer drug development. In the present study, an integrated computational approach involving molecular docking studies, QSAR modeling, ADMET prediction, and artificial intelligence-based analysis was used to identify pyrazolo-pyrimidine derivatives as potential CDK-2 inhibitors. Based on the molecular docking results, it was found that selected compounds exhibited high binding affinity towards the ATP site of CDK-2, with the best docking score for PP-01 as −9.2 kcal/mol due to the formation of stable hydrogen bonds and hydrophobic interactions with the important amino acid residues of the ATP site. QSAR modeling and machine learning algorithms like Random Forest and Artificial Neural Networks achieved very high accuracy (R² and Q²) for the prediction. The lead compounds were also found to possess good pharmacokinetic, good oral bioavailability, and low predicted toxicity by ADMET analysis. The integrated docking–QSAR–ADMET approach revealed pyrazolo-pyrimidine derivatives as good candidates for targeted anticancer therapy by selective inhibition of CDK-2.

Keywords: CDK-2, Pyrazolo-Pyrimidine, Molecular docking, QSAR modeling, ADMET, Artificial intelligence, Anticancer drug discovery, Machine learning.

[This article belongs to Research and Reviews: A Journal of Pharmacology ]

How to cite this article:
Anu Boora, Sunil Kumar. Molecular Docking, QSAR Modeling, and ADMET Evaluation of Novel Pyrazolo-Pyrimidine Derivatives as Potential CDK-2 Inhibitors for Cancer Therapy. Research and Reviews: A Journal of Pharmacology. 2026; 16(02):-.
How to cite this URL:
Anu Boora, Sunil Kumar. Molecular Docking, QSAR Modeling, and ADMET Evaluation of Novel Pyrazolo-Pyrimidine Derivatives as Potential CDK-2 Inhibitors for Cancer Therapy. Research and Reviews: A Journal of Pharmacology. 2026; 16(02):-. Available from: https://journals.stmjournals.com/rrjop/article=2026/view=246691


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Regular Issue Subscription Original Research
Volume 16
Issue 02
Received 20/05/2026
Accepted 08/06/2026
Published 13/06/2026
Publication Time 24 Days
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