Analytical Aproximation to the Accessible Surface Area as a Topological Parameter

L.N SANTAGATA; J.M. LUCO; ENRIZ R D

Journal of the Argentine Chemical Society

ASOCIACIÓN QUÍMICA ARGENTINA

Lugar: Buenos Aires; Año: 1996 vol. 84 p. 573 - 584

0365-0375

An analytica/ approximation to the molecular van der Waals surface (SMVW) expressed as a function ofinteratomic distances and its application to QSAR study of cytoprotective agents is reported. In addition, therelationship among Electrotopological-State lndex, SMVW and Atomic Partía/ Charge is a/so evaluated.Our results indicate the significant role of SMVW at 8-carbon atom to eva/uate the cytoprotective effeá ofMichael acceptors; showing that the SMVW could be useful in developing QSAR relations for a variety ofbiologica/ properties. Besides, these results confirm the meaning of the E-state index previous/y reported by Kierand Hall.INTRODUCCION