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In-Silico Study Of Water Soluble C60-Fullerene Derivatives And Different Drug Targets
[Full Text]
AUTHOR(S)
Mohammad Teimouri, Hamidreza Kamrani, Kiana oskouei, Junaid Muhammad
KEYWORDS
Fullerene, C60-derivatives, molecular docking, Binding affinity, Voltage-Gated Potassium Channel, Monoclonal anti-progesterone antibody, Estrogenic 17beta-hydroxysteroid dehydrogenase.
ABSTRACT
Fullerene (C60) is a unique carbon molecule that adopts a sphere shape. It has been proved that fullerene and some of its derivatives several disease targets. Fullerene itself is insoluble in water. So, fullerene application is hindered in medical field. In this study, a literature search was performed and all derivatives were collected. The fullerene binding protein, previously reported in literature were also retrieved from protein databank. The docking study were performed with fullerene derivatives and its binding proteins. The selected proteins include Voltage-Gated Potassium Channel, estrogenic 17beta-hydroxysteroid dehydrogenase, and monoclonal anti-progesterone antibody. The binding affinity and binding free energy were computed for these proteins and fullerene derivatives complexes. The binding affinity and binding free energy calculation of the co-crystal ligands were also carried out. The results show the good fitting of fullerene derivatives in the active site of different proteins. The binding affinities and binding free energies of fullerene derivatives are better. The present study gives a detail information about the binding mode of C60 derivatives. The finding will be helpful in fullerene-based drug discovery and facilitate the efforts of fighting many diseases.
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