In Silico Evaluation of Phytoconstituents from Actinodaphne Bourdillonii Gamble (Laureaceae) As a Potential Multi-Target Therapeutic Agents against Breast Cancer Receptors

Abstract

Breast cancer remains a leading cause of cancer-related mortality among women worldwide, necessitating innovative therapeutic strategies. This study employs molecular docking and pharmacokinetic analysis to examine the anticancer potential of Actinodaphne bourdillonii phytoconstituents against breast cancer receptor— Progesterone receptor (PGR), Estrogen receptor (ER) and human epidermal growth factor receptor 2 (HER2). Strong receptor-ligand binding affinities were found by molecular docking and 2-(4-nitrophenoxy)-N-(pyridine- 3-yl) acetamide stood out as the most promising molecule since it consistently performed well across all three receptors. Key interactions, such as hydrogen bonds and hydrophobic contacts with key receptor residues, were found, which improved ligand stability and specificity. SwissADME research revealed good pharmacokinetic features, including high gastrointestinal absorption (HIA), blood-brain barrier (BBB) permeability and drug- likeness for most substances. The results highlight the potential of A. bourdillonii phytoconstituents as multi- target treatments for breast cancer, especially 2-(4-nitrophenoxy)-N-(pyridine-3-yl) acetamide. In order to confirm the effectiveness of these medications and their therapeutic use, more investigation is required, including molecular dynamics simulations, in-vitro and in-vivo validation and structural optimization.