Density Functional Theory (DFT) based QSAR analysis of general anaesthetic analogues using quantum chemical descriptors

P. N. Tripathi, Sunil Kumar Si

Abstract

An anaesthetic is a drug that causes anesthesia-reversible loss of sensation. These drugs are generally administered to facilitate surgery. A wide variety of drugs are used in modern anaesthetic practice. General anaesthetics are a category of anaesthetics which cause a reversible loss of consciousness. In this paper, QSAR study has been done with the help of DFT based quantum chemical descriptors for thirty three general anaesthetic analogues. The quantum chemical descriptors that have been used in our study are total energy, HOMO energy hardness, softness, electronegativity, electrophilicity index and molecular weight. The computational works have been performed with the help of CAChe Pro software of Fujitsu. It has been observed from our study that the best combination of quantum chemical descriptors is molecular weight, total energy, electronegativity and electrophilicity index for the QSAR study of general anaesthetics. The descriptor electrophilicity index (ω) is present in all best five regression equations thus electrophilicity index (ω) appears an important descriptor for the study of general anaesthetics.