A theoretical analysis of the complexation of anti-tumor drug cisplatin with a biologically active compound fullerene C60 was performed by molecular modeling methods. In present work a molecular mehanics and quantum-mechanical calculations of studying compounds in a free state and in the complex were made. The role of the water environment in the stabilization of complex was established. The contributions of various physical factors on the total energy of binding of cisplatin with fullerene C60 were calculated. It was found that the mainly hydrophobic interactions were responsible for the stabilization of the complex.
fullerene C60, cisplatin, complexation, energetic analysis, aqueous solution
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