Premium
Electrostatic properties of some sulfur‐containing radioprotectors
Author(s) -
Broch H.,
Cabrol D.,
Vasilescu D.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560220712
Subject(s) - chemistry , cationic polymerization , molecule , computational chemistry , electrostatics , ab initio , electronegativity , chemical physics , organic chemistry
Sulfur‐containing molecules—and particularly the aminothiol class—are radioprotector agents. Electrostatic interactions occur between the cationic forms of these radioprotectors and the phosphate groups of DNA or the polar head of lecithin. Some electrostatic properties of four representative drugs were studied: cysteamine, methyl‐2‐cysteamine, WR 2578 dephosphorylated, and WR 1065. The conformations of these molecules are computed by using the PCILO method. Then the distribution of the cationic charge is specified with the help of the ab initio method. The electrostatic potential resulting from the Mulliken atomic net charge distribution is also calculated. The electrostatic and conformational results are in good agreement with previous experimental studies from this laboratory. In the case of the interaction with DNA, these radioprotectors act as normal counterions whose interaction with DNA phosphate sites is discussed.