In Silico Evaluation of (3R,4R)-Piperidine-Pyrrolopyrimidine Derivatives as Potential Anticancer Agents Targeting Topoisomerase I/II, Bcl-2, and HDAC2

Authors

  • Haresh Ram Department of Chemistry, Tolani College of Arts & Science, Adipur-370205, Gujarat, India Author
  • Jyotindra Bhatt Department of Chemistry, Krantiguru Shyamji Krishna Verma Kachchh University, Bhuj-370001, Gujarat, India Author
  • Ranjit Pada Department of Chemistry, Krantiguru Shyamji Krishna Verma Kachchh University, Bhuj-370001, Gujarat, India Author

DOI:

https://doi.org/10.32628/IJSRSET2512407

Keywords:

Piperidine, Pyrrolopyrimidine, Molecular Docking, MM-GBSA, QSAR, ADMET, Topoisomerase, HDAC2, Bcl-2, In Silico Screening

Abstract

The development of novel anticancer therapeutics is a critical and ongoing challenge in medicinal chemistry. Heterocyclic scaffolds such as pyrrolo[2,3-d]pyrimidines and piperidine-based structures have demonstrated remarkable activity across various biological targets, particularly in oncology. This study investigates a series of (3R,4R)-piperidine-pyrrolopyrimidine derivatives through comprehensive in silico methodologies. Targeting Topoisomerase I, Topoisomerase II, Bcl-2, and HDAC2—key proteins in cancer progression and survival—we employed molecular docking, MM-GBSA binding free energy calculations, and quantitative structure–activity relationship (QSAR) modeling. The pharmacokinetic and toxicological properties were predicted using SwissADME, pkCSM, and ProTox-II platforms. Results revealed favorable binding affinities, stable molecular interactions, and acceptable drug-like behavior. The findings support the potential of these compounds as lead candidates for future anticancer development.

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References

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Published

05-07-2025

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Section

Research Articles

How to Cite

[1]
Haresh Ram, Jyotindra Bhatt, and Ranjit Pada, “In Silico Evaluation of (3R,4R)-Piperidine-Pyrrolopyrimidine Derivatives as Potential Anticancer Agents Targeting Topoisomerase I/II, Bcl-2, and HDAC2”, Int J Sci Res Sci Eng Technol, vol. 12, no. 4, pp. 41–47, Jul. 2025, doi: 10.32628/IJSRSET2512407.