Prediction of Binding Affinity and Molecular Interactions of HER2 Receptor with Drug Targets

Abstract :

This goal of this work is to predict the binding affinity and identify the molecular interactions of HER2 receptor
with potential drug targets. Docking is performed to predict the binding affinity based on the molecular interactions of drug targets benzene propanoic acid and 1-phenathrenemethanol with the HER2 target receptor. The ligands were identified from the phytochemical studies and the target receptor HER2 interacted with the potential lead molecules shows high binding affinity. The hydrogen atoms of Thr 854 and the oxygen atom of the Leu 788 in the HER2 target receptor were strongly interacted with oxygen and hydrogen atom of the benzene propanoic acid respectively. The residue Ala 743 and other hydrophobic residues are strongly involved in the molecular interactions in which glide score and glide energy were calculated. The HER2 target receptor shows a good binding affinity based on the molecular interactions with hydrogen atom and hydrophobic residues of the ligand molecules. The drug likeliness such as molecular weight, H bond donor, H bond acceptor, Log P and Log S values were predicted by Qikprop.

Author Name : K.Ramanathan

DOI:https://doi.org/10.5281/zenodo.293809

Keywords: HER2 target receptor, docking, binding affinity, ligands, hydrophobic interactions