Topological Descriptors of Colorectal Cancer Drugs and Characterizing Physical Properties Via QSPR Analysis.

Abstract

Topological descriptors and QSPR analysis are statistical techniques that are highly beneficial for analyzing various physical and chemical characteristics of molecular graphs without necessitating expensive and time-consuming laboratory experiments. The topological descriptor alters the compound to a number and helps in finding physicochemical properties. It more correctly reproduces the theoretical properties of drugs. In this article, the author investigated colorectal drugs capecitabine, leucovorin, tipiracil hydrochloride, etc. and implemented QSPR analysis. Physical qualities such as molar volume, complexity, polarity, and refractivity are the subject of the current study. The outcomes of this study allow for more effective physical property prediction through the use of QSPR models. First, we calculate Tds and secondly perform QSPR analysis. Current work on TIs and QSPR modeling shows a good correlation with physical properties. Moreover, estimated drug results depict and predict the physical properties in an efficient way.