Molecular similarity in aminothiol radioprotectors: A Randi? graph approach

Abstract

This work is a continuation of our previou experimental and theoreticat investigations in the field of aminothiol radioprotectors and anticancer drugs. The best known arninothiols 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: cystearnine, methylafed cysteamine, cysteine, AET, WR-1065, WR-2578 S, 1-102 S , 1-143, penicillamine, and GSH, by using the Randie graph topological method. We havc used the Randit graph approach by introducing weighting factors for hetero bonds (C-0 = x , C-N = y. and C-S = z ) involved in the studied arninothiols. 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.

SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition

“…The most commonly applied virtual screening methods are pharmacophore identification, molecular docking, and ligand similarity (including 3D shape based) to differentiate actives from inactives based on known data . Simple similarity searching with known active ligands can also be effective …”

Glutathione And Radioprotection

“…We have first presented spectrophotometric results in U.V. range-concerning interaction between DNA and GSH [2].-Now we observe the competition between GSH and the stronger radioprotector WR-1065 in interaction with DNA. The different behaviours of GSH and WR-1065 are discussed.…”

“…Important topological similarities exist between this natural endogenous radioprotector and the best known synthesized radioprotectors : cysteamine, WR-2721 and its metabolite WR-1065 o r WR-2578 : from the main chain of cysteamine we can obtain WR-2578 main chain which is very closely related to the GSH y-glu-cys branch [2].…”