Xylazine as an emerging new psychoactive substance; focuses on both 5-HT₇ and κ-opioid receptors' molecular interactions and isosteric replacement.

ABSTRACT: Xylazine, traditionally used as a veterinary sedative, has recently emerged as a new psychoactive substance, being typically ingested in combination with fentanyl derivatives and hence raising significant public health concerns. Despite its increasing prevalence, little is known about its molecular interactions with human neuroreceptors, specifically the serotonin 7 (5-HT₇R) and kappa-opioid (KOR) receptors, which play critical roles in mood regulation, consciousness and nociception. Hence, the binding affinity and molecular interactions of xylazine with both 5-HT₇R and KOR through docking simulations and molecular dynamics calculations were investigated. These computational approaches revealed critical insights into receptor binding motifs and highlighted structural

SUBMITTER: Floresta G 

PROVIDER: S-EPMC11911908 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature