1-dehydrogingerdione, Senyawa Volatil Jahe sebagai Agen Sedatif subtitutif γ-aminobutyrate (GABA); Kajian Biokomputasi

Abstract

Gamma aminobutyrate (GABA) is a molecule that has a vital role in central nervous system. High concentration of GABA promotes neural cells abnormality and performed several diseases incuding mental disease. The current study, We focused analyzed and investigated the three volatile compounds in ginger as anti-convulsant through biocomputational study. In silico study was conducted in this study. three volatile compound structure were collected from PubChem database and aminobutyric aminotransferase as a targetted protein was collected from protein data bank (PDB). Three structure of ginger volatile compounds and GABA was interacted with targetted protein by Molegro virtual Docker 5. Interacted ligand-protein were visualized analyzed by Discovery Studio ver 21.1.1. 6-paradol, 6- gingerdione, and 1-dehydrogingerdione interacted with aminobutyrate aminotransferase in several residues with Phe217 demonstrated in all interaction. The binding energy of three ginger volatile compounds exhibited lower binding energy than GABA - aminobutyrate aminotransferase protein with H-bonds and hydrophobic interaction. In conclusion 1-dehydrogingerdione was a proper inhibitor for aminobutyrate aminotransferase with similar binding sites with GABA - aminobutyrate aminotransferase complex protein. further in-vitro and in vivo are required for further investigations.