In silico approach and molecular docking studies of potent bioactive compounds of Carica papaya as anti-breast cancer agents.

BACKGROUND Breast cancer is one of the greatest global dilemmas and the current treatment option is using partial agonists/antagonists to target hormone receptors. Estrogen and aromatase enzymes play important roles in breast cancer. The excessive activity or low-level production of estrogen causes various hormonal problems, particularly breast cancer. Potent breast cancer drugs are Tamoxifen, Paclitaxel, Cyclophosphamide, Trastuzumab, etc., and aromatase inhibitors such as Anastrozole, Letrozole and Exemestane, etc. Generally, Breast cancer drugs initiate a few serious side effects in humans. OBJECTIVES This study has attempted to identify alternative drug candidates from Carica papaya with fewer side effects for the treatment of breast cancer. METHODS To achieve this, we have utilized the computational methods for predicting the properties of bioactive compounds from Carica papaya and determining the target binding affinities using the Schrödinger suite (Maestro 9.5). The ligands and target protein were obtained from the well-known database. There are 35 bioactive compounds identified from Carica papaya, were drawn using ChemDraw software and performed Ligand preparation wizard. QikProp is used for Absorption, Distribution, Metabolism, and Excretion (ADME) analysis. RESULTS From the docking studies, the phytocompounds such as Chlorogenic acid, Myricetin, Quercetin, Isorhamnetin, Catechin showed the highest Glide scores. Among the five bioactive phytocompounds, Chlorogenic acid shows a more interesting Gscore with good binding energy compared with the standards Tamoxifen, Anastrozole, and Letrozole. ADME profiling of the phytocompounds was investigated to find the pharmacokinetic characteristics and drug-likeness Conclusion: Carica papaya derived phytocompounds act as an antiestrogen or aromatase inhibitor to regulate the levels of estrogen and the implications for postmenopausal women and reduce the risk of breast cancer. Therefore, we propose these top five bioactive phytocompound for further investigation through in vitro and in vivo studies.