Docking study of Cyclomulberrin, Cyclomorusin and Engeletin into p50 NF-kβ Transcription Factor with AutoDock Vina

Abstract

Molecular docking is a comprehensive method to predict noncovalent binding of small molecules (ligand) of elucidated active compounds to final receptor. The binding show possibility of metabolism of ligand related to physiology and action of isolated chemical to the receptor. Docking of three ligand, i.e. cyclomulberrin, cyclomorusin, and engeletin with NF-kβ (which act as receptor/protein target), has been done to study its binding ability for description of biochemical activity interactions. The active compounds were isolated from the leave of Artocarpus altilis (known as breadfruit), and the structures are readily download from National Center for Biotechnology Information (NCBI) Pubchem. NF-kβ is the receptor responsible for the regulation and immune response. The research is using PyRx and AutoDock Vina method control software. The result showed that each ligand has binding affinity to NF-kβ receptor, with the highest score for Engeletin (-8,96 kcal/mol), followed by followed by cyclomorusin (7,59 kcal/mol) and cyclomulberrin (-7,00 kcal/mol). We conclude, that these three ligand could be proposed as candidate for further research in the inflammation field.