Topological coindices and QSPR analysis for some potential drugs used in lung cancer treatment via CoM and CoNM-polynomials

Abstract

Topological indices are used to convert a chemical structure into a real number, usually to study the physicochemical and biological properties of molecules. The groundwork is prepared for the interpretation of the obtained data by processing with Quantitative Structure Property/Activity Relationship (QSPR/QSAR). In this study, the drugs lorlatinib, gefitinib, sotorasib, pralsetinib, crizotinib, adagrasib, alectinib, brigatinib, dacomitinib and entrectinib, which are potential to be used in the treatment of lung cancer, are discussed. Topological coindices are calculated with the help of CoM and CoNM polynomials obtained with the graph structures of these drugs. The relationship between topological coindices and physicochemical properties such as evaporation enthalpy, flash point, molar refraction, polarisation, surface tension, molar volume are investigated by QSPR analysis. At this stage, linear, logarithmic and quadratic regression methods have been used. The results show that the values of these topological indices are highly correlated with certain physicochemical properties of the used some drugs in the treatment of lung cancer. In addition, using comparative analysis, the actual values and the values calculated with the help of topological indices have been examined in terms of predictive ability. The findings of this search demonstrate topological indices’ potential as tools for cancer drug discovery and design.