Molecular Docking and ADME Calculations of Structurally Similar Compounds to Anastrozole

Aromatase inhibitors prevent the conversion of androgens into estrogens, leading to decreased levels of circulating estrogens. Thus, they are significantly used for the treatment of breast cancer, particularly, in postmenopausal women. Anastrozole, an approved aromatase inhibitor, has gained interest due to its remarkable activity and pharmacokinetics. In this work, small molecules of structural similarity to anastrozole were identified, their ADME-related properties were calculated, and their binding modes to the human aromatase enzyme were evaluated. The calculated properties of the compounds with the highest similarity scores were comparable to those of anastrozole. Six compounds were also predicted to exhibit higher binding affinities to the aromatase enzyme than anastrozole. Based on all results, several compounds are considered promising for further development as potential orally bioavailable aromatase inhibitors, especially compounds 5, 12, and 22-24.