TARGETING NUCLEAR FACTOR KAPPA B WITH CHELATED ZINC COMPOUNDS TOWARDS ANTICANCER DRUG DESIGN

NAGALAKSHMI K.; SHILA S.; INBATHAMIZH L.; THENMOZHI A.; RASAPPAN P.; SRINIVASAN P. T.

doi:10.22159/ijap.2021v13i4.41650

Authors

NAGALAKSHMI K. VRR Institute of Biomedical Science, Kattupakkam, Chennai 600056, India
SHILA S. VRR Institute of Biomedical Science, Kattupakkam, Chennai 600056, India
INBATHAMIZH L. Department of Biotechnology, School of Bio and Chemical Engineering, Sathyabama Institute of Science and Technology, Chennai 600119, India
THENMOZHI A. Department of Biochemistry, SRM College of Arts and Science, Kattankulathur, Kanchipuram 603203, India
RASAPPAN P. VRR Institute of Biomedical Science, Kattupakkam, Chennai 600056, India
SRINIVASAN P. T. Department of Biochemistry, DG Vaishnav College, Arumbakkam, Chennai 600106, India

DOI:

https://doi.org/10.22159/ijap.2021v13i4.41650

Keywords:

NF-kB, Chelated Zinc, Bioinformatics, Docking, Drug-design

Abstract

Objective: The objective of the study was to analyse the target-ligand interactions between nuclear factor-κB (NF-κB) and chelated Zinc compounds and to explore the anticancer drug potential of these ligands by a bio computational approach.

Methods: Bioinformatics databases and tools were applied for the study. Three dimensional structure of the target NF-κB was retrieved from Protein Data Bank (PDB). The optimized structures of two chelated Zinc compounds, Zinc acetate and Zinc orotate were taken for docking studies with the target using docking tool AutoDock 4.2. Drug properties of the ligands were further assessed by Molinspiration server.

Results: Docking results as predicted by AutoDock and as visualized by PyMol viewer were effective for both the ligands. Comparatively, Zinc orotate showed minimum energy and more interactions with the target. Both the ligands satisfied the Lipinski’s rule of five with zero violations.

Conclusion: The findings emphasized the promising role of chelated Zinc compounds as potent drug candidates in anti-cancer drug design against NF-κB.

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