Molecular Docking Study of Inclusion Complex between Aromatic Amine and Calixarene Analogs
Atthar Luqman Ivansyah1,2), Citra Deliana Dewi Sundari3), Soni Setiadji4), Tety Sudiarti4)

1) Master Program in Computational Science, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
2) Analytical Chemistry Research Group, Department of Chemistry, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Jl. Ganesha No. 10, Bandung, West Java, 40132, Indonesia
3) Department of Chemistry Education, UIN Sunan Gunung Djati Bandung, Jl. Cimincrang, Cimenerang, Panyileukan, Bandung, West Java, 40292, Indonesia
4) Department of Chemistry, UIN Sunan Gunung Djati Bandung, Jl. A.H. Nasution No.105, Bandung, West Java, 40164, Indonesia

Abstract

A molecular docking study done in this research by using ArgusLab version 4.0.1 software package was used to explore the capability of Calixarene Analogs for Aromatic Amine extraction. The Calixarene Analogs used in this research are 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 was treated as ligand and host molecule of Calixarene Analogs was treated as binding site. This molecular docking simulation used AScore scoring function, binding sitebox size for host molecule of 20Å x 20Å x 20Å, with grid resolution of 0.4Å, docking engine of ArgusDock with high precision, no augmented torsions, flexible ligand with maximum number of poses of 200.

Keywords: Molecular docking, ArgusLab, Calixarene, Aromatic Amine

Topic: Chemistry