Binding Potential of Dysidea Herbacea Derived Small Molecules to Breast Cancer Implicating Targets Estrogen and Epidermal Growth Factor Receptors
Yuvarani Thambidurai1, Sudarsanam Durairaj2, Siddhardha Solosan S3, Sewali Ghosh4 and Habeeb Shaik Mohideen5*1Department of Bioinformatics, Bharathiar University, Coimbatore, Tamilnadu – 641 046, India.
2Department of Advanced Zoology and Biotechnology, School of Genomics and Bioinformatics, Loyola College, Chennai, Tamilnadu – 600 034, India.
3Institute of Microbiology, Madras Medical College, Chennai – 600003 India.
4Department of Advance Zoology and Biotechnology, Guru Nanak College, Velachery, Chennai, Tamilnadu – 600042, India.
5Department of Genetic Engineering, Bioinformatics and Entomoinformatics Lab, SRM Institute of Science and Technology, Kattankulathur, Tamilnadu – 603203, India.
Corresponding Author E-mail: Habeeb_skm@yahoo.co.in
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.
Keywords: Breast Cancer; Dysideaherbacea; Drug-Likeness; Epidermal Growth Factor Receptor; Estrogen Receptor; Molecular Docking Back to TOC