MOLECULAR ELECTROSTATIC POTENTIAL AND CHEMOMETRIC STUDIES OF SIMPLE COUMARINS

Abstract

The primary aim of this study is applying Chemometric techniques and Molecular Electrostatic Potential (MEP) to analyse and designing of pharmaceutical active coumarin compounds. By measuring and analysing MEP on molecular surfaces, the both positive V_{s, max}, negative V_s, _min values are determined based on Gauss view 5.0 program. The order of V_s, _min in kcal/mole : UCA < IST ≈ SCT < IST < MST ≈ ACT < UBO < HNR < SCO < IFD < FXT ≈ DPT. UCA is the most active compound. The hierarchical cluster analysis (HCA) and principle component analysis (PCA) was also applied to complete set of global descriptors of studied coumarins data and analysed the data matrix. The two coumarins UCA and CNT constituted different unique groups, SCT, HNR and UBO constituted second group, and remaining coumarins constituted third group.