Theoretical analysis of biological activity of a new oxocin-steroid derivative against aromatase enzyme using a docking model

Maria Lopez Ramos, Lauro Figueroa Valverde, Francisco Diaz Cedillo, Abelardo Camacho Luis, Marcela Rosas Nexticapa, María Virginia del Socorro Mateu Armand, Elodia García Cervera, Eduardo Pool Gómez, Lenin Hau Heredia, Alfonso Jimenez Alondra, Jhair Cabrera Tuz
2018 Zenodo  
Several aromatase inhibitors have been prepared for treatment of breast cancer; however, the site of interaction with enzyme surface is not very clear. Therefore, the objective of this investigation was to synthesize and analyze the theoretical activity of a new oxocin-steroid derivative against aromatase (2dw3 protein) in a docking model using some aromatase antagonist (anastrozole and exemestane) as controls. In addition, physicochemical some parameters were determinate such as the inhibition
more » ... h as the inhibition constant (Ki). The results showed that only some of these aminoacid residues involved the surface of the 2dw3 protein may participate in the interaction with anastrozole, exemestane and compound 6. In addition, Ki value was low for exemestane compared with anastrozole and compound 6; however, this physicochemical parameter was similar to both anastrozole and compound 6. All these data suggest that compound 6 could be a good candidate as an aromatase inhibitor which translates as a possible drug for breast cancer.
doi:10.5281/zenodo.3866101 fatcat:ollf5r4xabclvhohleymzafa5u