R5Chemical Reactivity Descriptors from Theoretical Methods for Structure-Property Evaluation of Certain Medicinal Important Naphthoquinone Derivatives

  • Sivalingam Lakshmanan

Abstract

A synthesized a series of heterocyclic benzylpyrazolyl naphthoquinone derivatives (5a-5p). The synthesized sixteen benzylpyrazolyl naphthoquinone molecule deals with some aspects of molecular reactivity descriptors based on density functional theory. Global and local reactivity descriptors have been generated using semi-empirical, ab-initio and DFT methods at the optimum basis sets for a about three classes of compounds. The descriptors include Fukui function, chemical potential, hardness, softness, electrophilicity, log P, pKa, surface volume, surface area etc. The descriptors were then used to treat the molecules in a semi-quantitative way. To establish the credibility to the studied works docking studies were performed apart from structure-property and structure activity analyses.

Published
2020-11-01
Section
Articles