Phytochemical analysis, therapeutic and molecular docking studies for the compounds of wild type and Senkambu variants of curry leaves targeting HER2 Kinase domain a potential gastric cancer receptor

Abstract

Gastric cancer is the fifth most notable health concern globally. In recent years, molecular docking, a computational technique, has emerged as tool in drug discovery. The present investigation aimed to identify the major bioactive compounds in the wild-type curry leaves found in the Shevaroy Hills and the local Senkambu variant from Karamadai. Virtual screening of 40 ligands from Curry leaves of wild type and Senkambu type was identified through GC-MS profiling. These compounds were targeted against HER2 Kinase domain which is a potential receptor for Gastric cancer. Information regarding the binding site residues for the receptor was predicted using CASTp server. Molecular docking was performed for HER2 kinase domain with the predicted compounds through GC-MS profiling. The top 3 hits reported with least binding affinity for the target protein were considered for further interaction analysis using Biovia Discovery studio visualizer. Upon analyzing the interacted compounds, the Piperine from Wild type curry leaves was found to have good interaction with HER2 Kinase domain by forming two hydrogen bonds and binding score of -8.3 k cal/mol. The current study might guide the designing of analogues of piperine in the evolution of effective broad spectrum drug development in cancer therapy.