title: Analyses of the Binding between Water Soluble C60 Derivatives and Potential Drug Targets through a Molecular Docking Approach.
abstract: Fullerene C60, a unique sphere-shaped molecule consisting of carbon, has been proved to have inhibitory effects on many diseases. However, the applications of C60 in medicine have been severely hindered by its complete insolubility in water and low solubility in almost all organic solvents. In this study, the water-soluble C60 derivatives and the C60 binding protein's structures were collected from the literature. The selected proteins fall into several groups, including acetylcholinesterase, glutamate racemase, inosine monophosphate dehydrogenase, lumazine synthase, human estrogen receptor alpha, dihydrofolate reductase and N-myristoyltransferase. The C60 derivatives were docked into the binding sites in the proteins. The binding affinities of the C60 derivatives were calculated. The bindings between proteins and their known inhibitors or native ligands were also characterized in the same way. The results show that C60 derivatives form good interactions with the binding sites of different protein targets. In many cases, the binding affinities of C60 derivatives are better than those of known inhibitors and native ligands. This study demonstrates the interaction patterns of C60 derivatives and their binding partners, which will have good impact on the fullerene-based drug discovery.
authors.affiliation: Department of Biotechnology, College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan, Hubei, China.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Junaid
authors.affiliation: Department of Biotechnology, College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan, Hubei, China.
authors.forename: Eman Abdullah
authors.initials: EA
authors.lastname: Almuqri
authors.affiliation: Tongji School of Pharmacy, Huazhong University of Science and Technology, Wuhan, Hubei, China.
authors.forename: Junjun
authors.initials: J
authors.lastname: Liu
authors.affiliation: Department of Biotechnology, College of Life Science and Technology, Huazhong University of Science and Technology, Wuhan, Hubei, China.|Key Laboratory of Molecular Biophysics, Ministry of Education, Wuhan, Hubei, China.
authors.forename: Houjin
authors.initials: H
authors.lastname: Zhang
mesh_terms: D000110:Acetylcholinesterase / Q000737:chemistry; D000217:Acyltransferases / Q000737:chemistry; D000591:Amino Acid Isomerases / Q000737:chemistry; D047628:Estrogen Receptor alpha / Q000737:chemistry; D037741:Fullerenes / Q000737:chemistry*; D006801:Humans; D007168:IMP Dehydrogenase / Q000737:chemistry; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009097:Multienzyme Complexes / Q000737:chemistry; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D012995:Solubility; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry; D014867:Water / Q000737:chemistry*
chemical_list: D047628:Estrogen Receptor alpha; D037741:Fullerenes; D009097:Multienzyme Complexes; D004364:Pharmaceutical Preparations; D014867:Water; C044822:6,7-dimethyl-8-ribityllumazine synthase; D007168:IMP Dehydrogenase; D013762:Tetrahydrofolate Dehydrogenase; D000217:Acyltransferases; C050480:glycylpeptide N-tetradecanoyltransferase; D000110:Acetylcholinesterase; D000591:Amino Acid Isomerases; C062292:glutamate racemase; C069837:fullerene C60
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