Computer-Aided Drug Design of Limonene for Cancer Therapy

Computer-Aided Drug Design of Limonene for Cancer Therapy

     Abul Bashar Ripon Khalipha^{1, 3}*, Sukalyan Kumar Kundu, PhD², Dr. Md. Nur Alam² Khadiza Akter¹

¹Department of Pharmacy, Bangabandhu Sheikh Mujibur Rahman Science and Technology University

²Professor, Department of Pharmacy, Jahangirnagar University

³Evergreen Scientific Research Centre, Gopalganj-8100, Bangladesh

* Corresponding Author, E-mail: khalipha1982@gmail.com

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TAG: IJISDD

DOI: 10.5281/zenodo.15010871

Abstract

Chronic Myelogenous Leukemia (CML) is a type of cancer that results from the reciprocal translocation between chromosomes 9 and 22, forming the BCR-ABL fusion gene. This gene encodes for a constitutively active tyrosine kinase that drives the uncontrolled proliferation of leukemia cells. The 6CAD protein, a serine/threonine-tyrosine kinase, may play a role in the progression of CML by participating in these abnormal cellular pathways. Therefore, targeting 6CAD with small molecules like LIMONENE could provide a therapeutic approach for managing CML.In drug design, LIMONENE, a known tyrosine kinase inhibitor, is first tested for its binding affinity and interactions with 6CAD using computational techniques such as molecular docking. Programs like AutoDock or Glide can predict LIMONENE's binding mechanism to 6CAD, including identifying potential binding sites where LIMONENE may interact with the protein. The docking process involves predicting the most stable binding conformations, followed by scoring the postures to determine the best binding configuration.To further evaluate the drug-receptor interaction, binding affinity (Kd) can be estimated, helping to understand the strength of the interaction between LIMONENE and 6CAD. Based on docking and affinity estimates, LIMONENE's structure could be optimized to enhance binding affinity and specificity for 6CAD. Additionally, the pharmacokinetic properties of LIMONENE and its derivatives must be assessed for ADME (absorption, distribution, metabolism, and excretion) features to ensure they possess drug-like characteristics. The biological impact of LIMONENE binding to 6CAD should be investigated to understand how it influences CML molecular pathways. Comparing its efficacy and selectivity to existing CML therapies will determine its therapeutic potential. Future studies combining molecular docking predictions with experimental validation could pave the way for LIMONENE or similar compounds as targeted treatments for CML, advancing personalized oncology care.

  

Selected protein optimized by PyMOL

Keywords: PKRs, Oncology Care, 6CAD, Binding Affinity, Molecular Docking, admet@SAR, HOMO-LUMO