Quantum chemical (QM:MM) investigation of the mechanism of enzymatic reaction of tryptamine and N,N-dimethyltryptamine with monoamine oxidase A

Abstract

Oxidation mechanism pathways of psychedelic N,N-dimethyltryptamine, or the so-called “spirit molecule”, with monoamine oxidase A enzyme were determined.

Quantum Chemical Study of the Hydrolysis of Oxidized Endogenous Psychedelic N,N-Dimethyltryptamine

“…In our previous study, we have investigated the metabolism of tryptamine (T) and N,N-dimethyltryptamine (DMT) with monoamine oxidase A (MAO-A) enzyme using quantum chemical calculations. [19] We have demonstrated that in case of tertiary DMT, the only possible product of MAO oxidation is the indole-3-N,N-dimethylethaniminium cation (labelled as imDMT + ). Neutral imine can not form due to the lack of hydrogen on the N imino nitrogen.…”

Cofactor-free ActVA-Orf6 monooxygenase catalysisviaproton-coupled electron transfer: a QM/MM study

“…6 3,5-Dihydroxyphenylacetyl-CoA 1,2-dioxygenase (DpgC) without cofactors and metal ions is universally used to biosynthesize an important class of vancomycin and teicoplanin antibiotics. 7 In contrast to the massive investigations on the catalytic mechanisms of metal-containing 8 or cofactor-containing 9 oxidases and oxygenases, the detailed mechanism regarding the molecular oxygen activation catalyzed by enzymes, which is performed without the aid of metal ions and cofactors, has been barely studied and hence remains unclear to date.…”

Pollution, Exposure and Risk of Biogenic Amines in Canned Sea Fish: Classification of Analytical Methods Based on Carbon Spheres QuEChERS Extraction Combined with HPLC

“…As hormones or neurotransmitters, they are an important biological function, participate in local immune response, inflammatory response, and regulate intestinal physiological movement. Moderate intake of BAs can regulate the physiological activities of healthy people [ 1 , 2 ]. However, if the accumulation of BAs in the human body reaches a high level, or if there is excessive intake, it will cause irreversible harm to human health [ 3 , 4 ].…”