Molecular Simulation and Impact of Solvent‐Based Analysis of 2‐Methoxy‐4‐Allylphenol (Eugenol) Targeting Progesterone Receptor for Breast Cancer Therapy

ABSTRACT Breast cancer is a leading cause of cancer‐related morbidity and mortality among women globally. It arises from the abnormal proliferation of cells within breast tissue and can manifest in several subtypes, classified by the expression of hormone receptors. The main objective of this work is to assess the effect of solvent on 2‐methoxy‐4‐allylphenol's (2M4AP) in quantum chemical calculations and ability of 2M4AP to bind with the proteins associated with breast cancer. The non‐toxic nature of 2M4AP was initially validated through drug‐likeness studies and it complies with Lipinski's criteria. The optimization of 2M4AP structure was carried out in gas and liquid phase in DFT technique with B3LYP/6‐311++G (d, p) level. Then the electronic spectrum was calculated in TD‐DFT technique and the transition was determined to be n → σ *. The steadiness, charge dispersal and electronic properties were assessed and the band energy value was calculated to be 5.58 eV (gas) and 5.64 eV (liquid), exhibiting a stable confirmation of 2M4AP structure. Topological characteristics exhibited the intermolecular connections of 2M4AP along with electronic features. From the simulated results, the effect of solvent (water) in 2M4AP was very minimal and the structure is stable in both gas and liquid phase. Further, the docking studies, 2M4AP exhibited highest binding score of −7.3 kcal/mol with progesterone receptor, confirming the better ability of 2M4AP to react in hormone‐positive breast cancer. The Ramachandran plot confirms the stability of interacted amino acids with the ligand molecule. Thus, 2M4AP can be considered as a potent candidate for treatment of breast cancer after clinical studies.