Backgound: 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
of enzymes in drug metabolism indicates an effective drug target for the development of novel
therapeutics. The discovery of CYP1A1 specific inhibitors would be of particular relevance for the clinical
Methods: In the 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 the highest binding affinities and least binding energy values.
Results: ZINC08792486 compound attained the highest gold fitness score of 90.11 against CYP1A1 among
all the scrutinized molecules.
Conclusion: It has been elucidated that the residues Phe-224, Gly-316 and Ala-317 were conserved in all
ligand-receptor interactions and critical for the development of effective therapies. The ADMET property
analyses also predict better absorption and distribution of the selected hits that may be used in the future for in
vitro validations and drug development.