MOLECULAR DOCKING ANALYSIS OF HETEROCYCLIC LIGANDS TARGETING NUDT5 PROTEIN IN BREAST CANCER
AbstractBreast cancer is the most common malignancy affecting women worldwide. Molecular docking is an important computational technique in drug discovery interaction between ligands and target proteins. In present study docking analysis binding affinity of 51 heterocyclic ligands against the breast cancer target protein NUDT5 (PDB ID:5NWH) are nucleotide- metabolizing enzymes (NUDIX) hydrolases. It plays a major role in hormone- dependent gene regulation and proliferation in breast cancer cells. The heterocyclic ligands docking analysis were analyzed by Autodock 4.0.1. The docking was validated by re docking co-crystallized inhibitor 9CH into active binding site of NUDT5 protein and evaluated binding energy, RMSD values and molecular interactions. The results were found ligand “GR39 exhibited the lowest binding energy” (-14.12kcal/mol), when compared with reference inhibitor 9CH [-10.59kcal/mol] and standard drugs like STD1 Tamoxifen (-9.65), STD2 Cyclophosphamide (-5.83), STD3 Doxorubicin (-11.74). However the present study is limited to molecular docking analyis. Further studies include in-vitro, in-vivo, ADME and cytotoxicity studies.
Article Information
10
2660-2675
11121 KB
6
English
IJPSR
R. Govinda Rajan, S. Udhaya Vani, A. P. S. M. Krishna *, Ch. Dhanalakshmi Manimadhuri, G. Harika and S. K. Nujhat Aara
Department of Pharmaceutical Chemistry, Hindu College of Pharmacy, Guntur, Andhra Pradesh, India.
annavarapukrishna37@gmail.com
16 May 2026
27 May 2026
19 June 2026
10.13040/IJPSR.0975-8232.17(9).2660-75
01 September 2026
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