In silico study of dimethyltryptamine analogues against 5-HT1B receptor: Molecular docking, dynamic simulations and ADMET prediction
Journal of Herbmed Pharmacology April 1, 2022 Neyder Contreras, Antistio Alvíz-amador, Isabella Manzur-Villalobos 5 citations
A computational study examined how N,N-dimethyltryptamine (DMT) and a related analogue, 112814775, interact with the 5-HT1B receptor, a protein linked to depression and anxiety. Using molecular docking and 100-nanosecond molecular dynamics simulations, the analogue 112814775 showed the strongest binding to the receptor, greater conformational stability, and lower mobility compared to DMT, serotonin, and ergotamine. Free-energy calculations highlighted van der Waals, electrostatic, and nonpolar contributions. These in-silico results suggest that 112814775 may be a promising candidate for further research into treatments for psychiatric disorders involving the 5-HT1B receptor.