Computational Design of New Analogues from Lyngbyastatin-2 against Epidermal Growth Factor Receptor (EGFR) through Molecular Docking

Abstract

Cyanobacteria are considered as a rich source of secondary metabolites with potential applications in oncology to find out new therapeutic agents to suppress cancer. Lyngbyastatin-2 is a secondary metabolite from marine cyanobacteria and has antimicrobial and anticancer properties. It acts as an inhibitor molecule against cancer cells. In the present study, Lyngbyastatin-2 a bioactive compound from Lyngbya majuscula was selected as a ligand and four types of analogues were prepared using ChemDraw software. These analogues docked with Epidermal Growth Factor Receptor (EGFR), which is key molecule play a major role in ovarian cancer using Hex 8.0.0 molecular docking method. Among 4 analogues tested, Lyngbyastatin-2 analogue-1 (L2A1) showed high energy bonding (-618.27 KJ/mol) with EFGR molecule and considered as an effective inhibitor molecule to treat ovarian cancer based on e-values. A strong chemical interaction observed between EGFR protein and L2A1 ligand molecules and it may be leads to improve the efficiency of inhibitor. This study is the first attempt to analyze the analogues of lyngbyastatin-2 with EGFR and further in vitro, in vivo studies are required to prove its anticancer potential against ovarian cancer based on the predictions of in-silico studies.