IN SILICO STUDY OF NAPHTHOPYRONE DERIVATIVE COMPOUNDS AS ANTI BREAST CANCER

Abstract

Breast cancer is a malignancy that occurs in a tissue originating from the ductal epithelium or its lobules. The biological activity of coumarin compounds is stimulating the formation of skin pigment, influencing the work of enzymes, antimicrobials, blood anticoagulants, and showing activity in inhibiting the effects of carcinogens. The purpose of conducting an in silico study of the receptor with the code pdb 6QGG is to test for compounds that have more potential as anticancer. The results of the molecular docking simulation of Naphtophyron derivative compound 5 has a lower bond free energy value than other derived compounds, which is -11.22 kcal/mol with an inhibition constant of 5.99 nm. In addition to the value of free energy and the resulting inhibition constant, the binding of the ligand molecule to the target receptor shows the occurrence of interactions in the form of hydrogen bonds and hydrophobic bonds.