New Analgesics Designed by Molecular Topology

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”.