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Ligand-Based Pharmacophore Modeling and Virtual Screening to discover novel CYP1A1 Inhibitors.

BACKGROUND
Cytochrome P450, family 1, subfamily A, polypeptide 1 (CYP1A1) is an imperative enzyme due to its immersion in the biotransformation of a wide range of drugs and other xenobiotics. The involvement in drug metabolism suggests this enzyme an effective drug target for the development of novel therapeutics. The discovery of CYP1A1 specific inhibitors would be of particular relevance for the clinical pharmacology.


METHOD
In current work, in silico approaches were utilized to identify the novel potential compounds through a diverse set of reported inhibitors against CYP1A1. A dataset of reported compounds against CYP1 belongs to 10 different classes (alkaloids, coumarins, flavonoids, natural compounds, synthetic inhibitors, drugs, MBI's, PAHs, naphthoquinone and stilbenoids) was retrieved and utilized for the comparative molecular docking analyses followed by pharmacophore modeling. The total eleven novel compounds were scrutinized on the basis of highest binding affinity and least binding energy values. ZINC08792486 attained highest gold fitness score of 90.11 against CYP1A1 among the scrutinized molecules.


RESULT
It has been elucidated that the residues Phe-224, Gly-316 and Ala-317 are the common binding residues in all ligand-receptor interactions and critical for developing effective therapies.


CONCLUSION
The ADMET analyses also predict the better absorption and distribution of the selected hits that may be used in future for in vitro validations and drug development.