ABSTRACT
According to the chemical graph theory, whose focus of interest is developing topological indices of chemical constituents, a topological representation of a molecule is a molecular graph. Several topological indices have been used in research on the prediction of various physicochemical and biological properties of many compounds. Many topological indices have been proposed in establishing the structure– retention relationship for classes of organic compounds investigated by gas chromatography (GC) with different structural features. Quantitative structure– activity relationships (QSAR) and Quantitative structure– property relationships (QSPR) have been the most prominent techniques applied in the fields of pharmaceutics in the discovery and development of new drugs. The main goal of these techniques is to develop mathematical models for the estimation of pharmaceutical properties of molecules, that is, pharmacological action, bioavailability, distribution to tissues, and others. Among various chromatographic methods, TLC is still widely used as a rapid, low-cost, and simple method in the separation of many biologically important compounds.
