Molecular docking study of inclusion complex between aromatic amine and Calixarene analogs

A molecular docking was performed in this research by using ArgusLab version 4.0.1. It was used to explore the capability of Calixarene analogs for aromatic amine extraction. There are 6 Calixarene analogs used in this research, i.e. Calixpyrrole, Calixpyridine, Thiacalixarene, Heterocalixaromatic, Calixcarbazole and Calixnaphtalene; and the aromatic amine used in this research are Aniline, 4-Chloroaniline, Toluene-2,4-diamine, 2-Naphtylamine, 4,4'-Metylenbis(2-chloroaniline), 4,4'-Metylendianiline, N-Nitrosodiphenylamine, Benzidine, 2-Aminobiphenyl, 2-Amino-1-methyl-6-phenylimidazo [4,5-b] Pyridine, 3-Trifluoromethylaniline, p-Phenylendiamine, o-Toluidin, 4-Chloro-o-toluidin. In this molecular docking simulation, the guest molecule of aromatic amine compounds were treated as ligand and host molecule of calixarene and its analogs were treated as binding site. This molecular docking simulation used AScore scoring function, binding sitebox size for host molecule with grid size of 0.4 A, GA docking engine with flexible ligand, 50 population sizes, 1000 max generations, 5 elitisms, 0.2 mutation rate, and 0.8 crossover rate. Calixcarbazole and Calixnaphthelene is the best host molecule for aromatic amines extraction because the inclusion complexes formed between them have negative value of binding energy.