Chemical interaction analysis of L-Theanine compounds from Camellia sinensis L. with kainate glutamate receptors and their toxicity effect as anti autism candidates based on in silico

摘要

Autism is a neuropsychiatric disease; one of the causes of autism is damage to neurons. L-Theanine is a bioactive compound in Camellia sinensis L.which is analogous to L-Glutamate Acid structure and its neuroprotective effect. This study aimed to analyze the binding side of L-Theanine and L-Glutamate Acid to the kainate of glutamate receptor protein to determine and the effectiveness of its inhibitor function. Toxicity analysis is also used to determine the suitability of compounds as bioactive components to be consumed orally. The method used to analyze the interaction of compounds with target proteins is reverse docking. Toxicity analysis using the Toxtree 2.6.13 and collection of information from the Human Metabolome Database. The docking shows that L-Glutamate Acid and L-Theanine have the same site in the ionotropic Glutamate receptor protein, kainate1. The residual groups of the two compounds when binding to the similar glutamate receptor protein are THR (A: 91), GLU (A: 191), and ARG (A: 96). The binding affinity of the two compounds is almost the same, namely -5.0 kcal/mol for L-Glutamate Acid and -4.9 kcal/mol for L-Theanine. This allows L-Theanine to act as an inhibitor that blocks L-Glutamate Acid from binding to glutamate receptors on prostsynap membranes. The compound docking results show that L-Theanine has four bond side residues that are the same as the same L-Glutamate Acid and binding affinity of -5.0 kcal/mol. Analysis with the principle of RO5 Lipinski is known that L-Theanine compounds have the potential if taken orally. Therefore, the C. sinensis L. potential as an anti-autism substance.