Conformation and electrostatic properties quantum determination of the new radioprotector and anticancer drug I-102

Abstract

A new class of radioprotectors and anticancer agents derived from cysteamine was synthesized by Imbach and coworkers. These compounds are able to reduce the toxicity of classical aminothiols by associating cysteamine with an amino acid and by introducing an acetyl group as protector of the sulfhydryl group. We have studied the drug named I-102, in which the amino acid residue is glycyl. The metabolite of I-102 is the free sulfhydryl one (I-102 S), which is able to interact with the genetic material in cell nuclei. The conformations of these two molecules in their monocationic form, were computed by using PCILO method, then optimized by using a flexible simplex method. The ab initio method has been used to compute the Mulliken atomic net charge distribution of I-102 S monocation on the basis of which the electrostatic potential was drawn. Obtained results are discussed and compared with those obtained for cysteamine.