IN SILICO MOLECULAR MODELING AND DOCKING OF APIGENIN AGAINST THE LUNG CANCER CELL PROTEINS
Objective: In this study, three-dimensional (3D) structures of lung cancer cell line proteins (cellular tumor antigen [p53], caspase 3, and mucosal addressin cell adhesion molecule 1) were generated, and their binding affinities with apigenin through local docking were studied.
Methods: The lung cancer cell line proteins were built using Swiss model and visualized by the PyMol software. The physicochemical characterization of the protein models was evaluated by Expasyâ€™s ProtParam Proteomics server. Then, they were validated by PROCHECK, ProQ, ERRAT, and Verify 3D programs. Finally, the protein models were docked with apigenin using BSP-Slim server.
Results: All the protein models were acceptable and of good quality. The apigenin showed the binding energy with cellular tumor antigen (p53), caspase 3, and mucosal addressin cell adhesion molecule 1 at âˆ’4.611, âˆ’5.750, and âˆ’5.307 kcal/mol, respectively.
Conclusion: The caspase 3 had the strongest bond with apigenin. These potential drug candidates can further be validated in laboratory experiments for its proper function.
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