Molecular similarity in aminothiol radioprotectors: A Randi? graph approach
Dane Vasilescu, Robert Viani · International Journal of Quantum Chemistry · 1987
This work is a continuation of our previous experimental and theoretical investigations in the field of aminothiol radioprotectors and anticancer drugs. The best known aminothiols are cysteamine and the natural intracellular radioprotector glutathione (GSH). In this study, we present a tentative discussion of similarity in a class of aminothiols such as: cysteamine, methylated cysteamine, cysteine, AET, WR-1065, WR-2578 S, I-102 S, I-143, penicillamine, and GSH, by using the Randić graph topological method. We have used the Randić graph approach by introducing weighting factors for hetero bonds (CO = x, CN = y, and CS = z) involved in the studied aminothiols. In which case, the paths become polynomials in variables x, y, and z. The similarity is discussed versus (x, y, z) values, using similarity matrices, introduced as a set of euclidean distances between a pair of vectors in the n-dimensional vector space of paths or in the n-dimensional vector space of atomic indexes.