Screening and Validation of Bacopa monnieri Phytocompounds Against Breast Cancer Proteins Using Molecular Modeling Approach

Uncontrolled cellular proliferation, tissue invasion, and the potential for metastasis are characteristics of cancer, a complex, multifactorial disease.Under typical circumstances, genetic processes and molecular signaling networks tightly control cell division, growth, and programmed cell death.Cells can evade homeostatic regulation and develop malignant characteristics when these controls are disrupted by genetic mutations, epigenetic changes, or environmental exposures.Changes in oncogenes, tumor suppressor genes, and DNA repair pathways are the main drivers of the initiation, promotion, and advancement of cancer development.Characteristics such as persistent proliferative signals, growth suppressor evasion, resistance to apoptosis, explicative immortality, angiogenesis and the ability to invade and spread.Its intricacy has recently been further demonstrated by other characteristics such tumor-promoting inflammation, immunological evasion, altered metabolism, and genomic instability.Cancers are categorized according to the tissue in which they originate, including lymphomas, leukemias, sarcomas and carcinomas.Their diversity is a reflection of the participation of several oncogenic pathways and multiple risk factors, such as lifestyle choices, infections, hormonal imbalances, environmental toxins, and genetic predisposition.Cancer continues to be a major source of illness and mortality worldwide, with significant negative effects on both health and the economy.Even though chemotherapy, radiation, and surgery are the mainstays of treatment, resistance and recurrence continue to be significant obstacles [1].Precision medicine techniques are now made possible by developments in molecular biology and genomics, and potential options include immunotherapy, targeted drugs, and drug delivery based on nanotechnology.In order to improve patient outcomes, early detection, preventive, and risk reduction initiatives are ABSTRACT:The present study aimed to evaluate the anti-cancer potential of Bacopa monnieri phytocompounds against breast cancer using in silico validation.Thirteen phytocompounds from Bacopa monnieri, along with two conventional anti-cancer drugs, were selected for virtual screening to identify novel therapeutics.Drug-likeness, molecular docking, ADMET, and DFT analyses were performed.Among the screened compounds phytocompounds from Bacopa monnieri satisfied all druglikeness criteria, while standard drugs showed drug-likeness rule violations.Docking against three breast cancer targets-estrogen receptor, human placental aromatase cytochrome P450, and poly ADP-ribose polymerase-revealed docking scores from -6.8 to -10.9 kcal/mol for phytocompounds, compared to -8.5 to -9.1 kcal/mol for standard drugs.ADMET and bioactivity assessments highlighted asiaticoside, bacoside A, and brahmic acid as having excellent pharmacokinetic and bioactivity profiles relative to reference drug tamoxifen.These findings suggest that asiaticoside, bacoside A, and brahmic acid exhibit distinct anti-cancer properties necessitates further preclinical studies to explore their potential as novel breast cancer therapies.