Журнал теоретических и вычислительных наук
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Molecular Modeling and Docking Analysis of CYP1A1 Associated with Head and Neck Cancer to Explore its Binding Regions

Sheikh Arslan Sehgal, Rana Adnan Tahir, Shagufta Shafique, Mubashir Hassan and Sajid Rashid

Cytochrome P450, family 1, subfamily A, polypeptide 1 is a phase I enzyme of cytochrome super family P-450 (CYP) involved in detoxification or conversion of carcinogens into a more electrophilic form, metabolized by phase II enzymes. These detoxifying enzymes have been widely studied in association with head and neck cancer. Multiple bioinformatics tools are applied for CYP1A1 modeling and its assessment. Homology based modeling from 2HI4 template was carried out by MODELLER 9v10 bioinformatics software. All evaluation tools confirmed the reliability of predicted model. The binding pockets were revealed for binding studies. Inhibitor (C6H13FN2O2) showed maximum binding affinity against CYP1A1. Docking studies revealed that Leu-21, Val-22, Phe-23, Gly-42, Pro-43, Gly-45, His-51, Gln-75 and Ile-76 are critical residues for receptor-ligand interaction. We propose that predicted structure is reliable for the structural insights and functional studies and selected inhibitor might be more potent for Head and Neck Cancer. Further analysis of this inhibitor through site-directed mutagenesis could be helpful for exploring the details of ligand binding pockets. Overall, findings of this study may be helpful in designing the novel therapeutic targets to cure Head and Neck cancer.