Impact of Aromatase protein variants and drug interactions in breast cancer: a molecular docking approach

Abstract

Breast cancer is a frequently reported cancer in women all over the world. Several methods available to cure the breast cancer based on stage. This study focused on chemoprevention drugs of Aromatase, a potential target in breast cancer. Natural variants of Aromatase are very common; they have been collected and modeled, optimized the energy of mutated Aromatase protein. Reversible (Anastrozole) and irreversible (Exemestane) Aromatase inhibitors are selected and performed molecular docking studies of each drug against each variant to see the binding affinity impact on protein variant and drugs. In this comparative study, Anastrozole, a cumene derivative showed more binding affinity and Diethylstilbestrol showed weak binding affinity against among all drugs. The comparative molecular docking revealed that the binding affinity between drug and Aromatase protein variant is imprecise but fairly close; therefore the protein variants of Aromatase can be conceived to be equal for chemoprevention of breast cancer therapy.

In silico docking and ADME study of deketene curcumin derivatives (DKC) as an aromatase inhibitor or antagonist to the estrogen-alpha positive receptor (Erα+): potent application of breast cancer

“…On the other hand, the ligand DKC-20 forms a hydrogen bond with Erα + via interactions between residues Leu 346 and Glu 353, which interact with the hydroxyl group's atom number O (21), and then Thr 347 interacts with the carbonyl group's atom number O(6) (Fig. 7c).…”

“…This medicine is used to treat a positive type of breast cancer, and this was approved by US FDA in the year 2005; this drug is the type of steroidal aromatase inhibitor [19,20]. Moreover, drug's docking study was done by Setti et al, and that study reveals the MolDock score of −143.607 kcal/mol [21]. Apart from this, another two drugs are utilized to treat the same, which are tamoxifen (Fig.…”

“…This drug docking investigation was done by Setti et al and reveals the energy score of −149.521 kcal/mol. Docking data for these medications on breast cancer were obtained using MVD software [21]. On the other hand, some natural products or phytochemicals have been docked for the same disease.…”

Computational and experimental investigation of DNA repair protein photolyase interactions with low molecular weight drugs

“…Computational approaches using “molecular docking” allows for the prediction of the optimal binding free energy and the spatial configuration of the ligand when it forms a stable complex with the protein (Setti, et al, ). In the last decade, molecular docking approach with virtual screening strategies has become an important part of drug discovery process.…”