New Analgesics Designed by Molecular Topology
Ramón García‐Domenech, Francisco J. Garcı́a-March, Rosa M. Soler, Jorge Gálvez, Gerardo M. Antón-Fos, Jesus Vicente de Julián‐Ortiz · Quantitative Structure-Activity Relationships · 1996
Abstract Molecular topology has been applied to the design of new analgesic drugs, utilizing linear discriminant analysis and connectivity functions using different topological descriptors. Of a total of 26 compounds selected, 17 showed analgesic activity. The following stood out particularly, showing analgesic values greater than 75% regarding ASA (acetylsalicylic acid), the reference drug: 2‐(1‐propenyl)phenol, 2′4′ dimethylacetophenone, p‐chlorobenzohydrazide, 1‐(p‐chlorophenyl) propanol and 4‐benzoyl‐3‐methyl‐1‐phenyl‐2‐pyrazolin‐5‐one. The usefulness of the design method has been demonstrated in the search of new chemical structures having analgesic effects, some of which could become “lead drugs”.