Computational Investigation of Benzyl‐β‐D‐glucoside, D‐Mannoheptulose, and N‐Isopropyl‐3‐phenylpropanamide as Potential Anti‐Breast Cancer Agents

Abstract This study investigated the therapeutic potential of three compounds derived from Moringa oleifera benzyl‐β‐D‐glucoside (BBG), D‐mannoheptulose (D‐MAN), and N ‐isopropyl‐3‐phenylpropanamide (NIP) against breast cancer‐related proteins, utilizing density functional theory (DFT) at the B3LYP/6‐311++ G (d, p) level of theory. The frontier molecular orbital (FMO) analysis identified D‐MAN as the most reactive compound due to its lowest energy gap (5.813 eV) arising from the HOMO value of −6.842 eV and LUMO value of −1.029 eV. Molecular docking studies demonstrated varying binding affinities when docked with the target receptor (HER2 (ERBB2) and Estrogen Receptor Alpha (ERα) with the ID; 1G50 and 3PP0), with NIP showing the highest affinity of −9.9 kcal/mol against 3PP0, followed by BBG (−9.0 kcal/mol) against 1G50. These compounds displayed significant target‐specific interactions in inhibiting certain cancer‐causing genes. Pharmacokinetics analysis revealed that all compounds are orally bioavailable, with BBG and NIP fully complying with Lipinski's rules. While the computational results indicate promising inhibitory potential of these compounds, experimental validation is essential to confirm their efficacy and translate these findings into practical therapeutic applications.