In silico studies on the phytochemical components of Lagenaria siceraria targeting aromatase receptors against breast cancer.

Abstract

In India, breast cancer is the most common cause of mortality for women and has the potential to spread to other body organs. As a transcription factor, interactions with the estrogen receptor (ER) alpha are primarily responsible for the development of malignant tumors. Aromatase inhibitors are the most often used treatment for ER(+) breast cancer. Various synthetic compounds have been developed over the years to block the aromatase receptor, however, the majority of them are hazardous and cause multidrug resistance. So, combating these natural drugs can be prioritized. The current study was conducted to investigate the anticancer potential of Lagenaria siceraria phytoconstituents against breast cancer target protein (PDB ID: 3EQM) based on a literature review. In this study, 34 Lagenaria siceraria ligands were chosen, and the structure of the human aromatase receptor was acquired from the protein data bank. For those natural chemicals, molecular docking, drug-likeness, toxicity, and molecular dynamics were used to evaluate and analyse their anti-breast cancer activity. Five substances, 2,3-Diphenyl quinoxaline, 17-Acetoxy pregnolone, Benzyl-d-glucoside, Ergostenol acetate, and Stigmast-7-en-3-ol, shown higher binding affinity than Tamoxifen, signaling their potential use in breast cancer treatment.