eISSN: 2353-9461
ISSN: 0860-7796
BioTechnologia
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2/2020
vol. 101
 
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abstract:
RESEARCH PAPERS

Molecular docking and binding interaction between psychedelic drugs and human serum albumin

Hossein Khastar
1
,
Kobra Foroughi
2
,
Seyed Shahrokh Aghayan
1
,
Maryam Yarmohammadi
1
,
Moslem Jafarisani
1

  1. School of Medicine, Shahroud University of Medical Sciences, Shahroud, Iran
  2. Student Research Committee, School of Medicine, Shahroud, University of Medical Sciences, Shahroud, Iran
BioTechnologia vol. 101 (2) C pp. 109–116
DOI: https://doi.org/10.5114/bta.2020.94770
Online publish date: 2020/06/16
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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.
keywords:

human serum albumin, biodistribution, psychedelic drugs, molecular docking


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