Computational Studies on Structure Activity and Structure Property Relationships of small Molecules

Abstract

newline quotThis thesis contains six chapters. In this dissertation, the two dimensional and three dimensional Quantitative Structure Activity Relationships (QSAR) approaches have been employed to predict biological activity and toxicity. Specifically, the performance of Density Functional Theory (DFT) based descriptors along with the other descriptors has been systematically assessed by taking different model systems. newline newlineA brief summary of the content of all the Chapters is given here. Chapter 1 highlights the various aspects of QSAR and its recent developments. This section also describes the definition of various descriptors and the approaches employed to validate the QSAR models. This chapter provides a clear overview of the computational methodologies employed to build QSAR models. newline newlineChapters 2 and 3 illustrate some applications of 2D QSAR and QSTR. The biological activity or toxicity of a series of compounds such as fluoroquinolones, 5-Lipoxygenase, cyclooxygenase-2, chlorinated alkanes, barbiturates, glucocorticoids and phenyl alkane p-and#969;-bistrialkyl ammonium compounds and their derivatives have been employed to develop QSAR and QSTR models based on DFT descriptors in conjugation with other newlinedescriptors from various classes. newline newlineIn chapters 4 and 5, the applications of three dimensional QSAR based approach such as Comparative Molecular Field Analysis (CoMFA) and Comparative Molecular Similarity Indices Analysis (CoMSIA) have been made to unravel biological activity and toxicity. The chapter 6 summarizes the salient findings as obtained from this systematic investigation. A succinct enumeration of research publications in international journals and oral communications is appended at the end of the thesis. newlinequot newline