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.
Highlights
The C60 molecule was first discovered during the laser irradiation of graphite [1] and produced by graphite vaporization through ohmic heating [2]
Partial charges were calculated for all the molecules using the Merck Molecular Force Field 94X (MMFF94X), which is suitable for small molecules [38]
Based on the original C60 molecule, numerous water soluble C60 derivatives have been synthesized by other researchers, with the intention to explore the additional functions of C60 molecules (S1 Table)[32,33,34,35,36,37]
Summary
The C60 molecule (fullerene) was first discovered during the laser irradiation of graphite [1] and produced by graphite vaporization through ohmic heating [2]. Fullerene C60 has gained much attention due to its broad applications in many fields[3, 4].The early research focused on the physical properties of C60 molecule, while many methods for its functionalization were developed later[5], such as halogenation[6], hydrogenation[7], epoxidation[8] and alkylation[9]. Using these techniques, a number of C60-based compounds have been synthesized, which have shown promising effects on various diseases [10, 11]. Other methods such as the use of the detergent Tween-20 [16],micelles [17, 18], polyvinylpyrrolidone [19], liposomes [17], phospholipids [20], vesicles [18] are used to enhance its solubility
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