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

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

Enhanced visible-light-driven photocatalytic degradation of emerging water contaminants by a modified zinc oxide-based photocatalyst; In-vivo and in-vitro toxicity evaluation of wastewater and PCO-treated water

This study prepared Ga, S co-doped ZnO@reduced graphene oxide nanocomposite by an innovative wet chemical-assisted solvothermal method. The prepared nanocomposites were examined for their ability in the photocatalytic oxidation process (PCO) for detoxification and degradation of Acetaminophen (ACT) solution under visible irradiation. Compared to the pure ZnO, the co-doped catalysts revealed significantly enhanced photocatalytic performance, not only due to improving photogenerated electrons transportation but also by extending optical absorption to the visible light range. The complete degradation and 61% mineralization of 50 mg/L ACT was achieved in the PCO process during 60 min over optimized catalyst (Ga1.0S5.0@ZG). The cytotoxicity of untreated and PCO-treated ACT solutions were evaluated by the use of the HepG2 (Human hepatic cells), which revealed that ACT solution in the developed PCO system could be significantly detoxified. In-vivo study suggested treated solutions in the developed PCO reaction could considerably prevent the hepatotoxicity and nephrotoxicity effect of ACT. © 2019 Elsevier B.V