QSPR Modeling of Non-Steroidal Anti-Inflammatory Drugs Using Contra Harmonic Index

Abstract

This study analyses Contra Harmonic Index (CHI), a graph-theoretical descriptor, in Quantitative Structure-Property Relationship (QSPR) modeling to predict properties of some Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) which include diclofenac, ibuprofen, celecoxib, indomethacin, mefenamic acid, etodolac and sulindac. It was found that CHI relates with molecular weight, complexity, refractivity, polarizablity and polar surface area. These results help us understand that CHI can be used as a potential topological descriptor which aids in drug design.