Molecular docking and binding interaction between psychedelic drugs and human serum albumin
Hossein Khastar, Kobra Foroughi, Seyed Shahrokh Aghayan, Maryam Yarmohammadi, Moslem Jafarisani
BioTechnologia June 16, 2020 DOI: 10.5114/bta.2020.94770 (opens in new tab) via OpenAlex
Summary
AI-generated from the abstractPsychedelic drugs such as LSD, DMT, DOI, psilocybin, psilocin, and mescaline can bind to human serum albumin (HSA), the most abundant protein in blood serum. Using molecular docking simulations, the study found that all tested drugs interact with HSA at subdomains IA and IB. LSD showed the strongest binding with a minimum binding energy of -7.6 kcal/mol, followed by psilocybin at -6.5 kcal/mol. The structural properties of each drug influence its binding site and energy. These findings suggest that albumin may act as a biodistributor for psychedelic drugs, which is relevant for understanding their circulation and potential drug-drug interactions.
Study at a glance
| Characteristics | Computational docking study Peer reviewed |
|---|---|
| Keywords | Docking animal Human serum albumin Plasma protein binding Pharmacology Computational biology |
| Citations | 3 |
| Key finding | All six psychedelic drugs tested can interact with human serum albumin at subdomains IA and IB, with LSD showing the strongest binding energy of -7.6 kcal/mol. |
Abstract
Drug-plasma protein interaction is a critical concern in monitoring drug circulation and drug-drug interactions. The present study aimed to investigate the interaction of psychedelic drugs such as lysergic acid diethylamide (LSD), dimethyltryptamine (DMT), 2,5-dimethoxy-4-iodoamphetamine (DOI), psilocybin, psilocin, and mescaline with human serum albumin (HSA). The 3D structures of LSD, DMT, DOI, psilocybin, psilocin, mescaline, and albumin were obtained from the structural databases (www.rcsb.org, https://pubchem.ncbi.nlm.nih.gov/compound). The structures were then prepared for molecular docking analysis by Autodock Vina software. Ultimately, the binding energies between docked HSA and psychedelic drugs were calculated, and their interactions were predicted. It was found that the psychedelic drugs can interact with HSA in the active site and the best minimum binding energies of -7.6 kcal/mol and -6.5 kcal/mol were shown by LSD and psilocybin, respectively. Our results indicated that all psychedelic drugs tested could interact with HSA at subdomains IA and IB. The structural properties of the drugs affect their interaction sites and binding energies. It was concluded that albumin, as the most abundant protein of the serum, could act as the biodistributor of psychedelic drugs.