Binding Potential of Dysidea Herbacea Derived Small Molecules to Breast Cancer Implicating Targets Estrogen and Epidermal Growth Factor Receptors

Abstract

Identifying new targets and new drugs has always been a daunting task, especially in cancer research. This studyexamines the binding interaction and the drug-likeness properties of small molecules derived from marine sponge Dysideaherbacea to breast cancer receptors: epidermal growth factor receptor and estrogen receptor. The receptor’s interaction with the ligand was evaluated using the Schrodinger Glide package, and affinities were assessed based on the glide score. Ligand molecules that have higher binding affinity were evaluated further for their ADMET properties using Molinspiration.We found multiple ligands binding to these targets; however, Pyridine 3 carboxyamidewas found to have binding affinity to both the receptors. Compared to the other small molecules,further simulation studies could be taken up to ascertain its structural dynamics and ensuing in-vitro experiments that could prove growth inhibition of breast cancer cells.