A study of novel molecular descriptors with QSPR analysis of lung cancer drugs

Abstract

This research paper aims to provide valuable knowledge about the perception of the physicochemical characteristics of cancer treatment medicines by considering novel molecular descriptors without any high cost. We go through various steps and use different software for conducting the QSPR analysis between novel descriptors and anti-cancer drugs. 3D structures of chemical compounds are converted to two-dimensional form with the use of Chem-Sketch and Chem-Draw. Then computed the temperature of each atom of the compound. Using the connection between these atoms, different descriptors are computed. QSPR is conducted between novel descriptors and physiological properties of chemicals (that are collected from Pub-Chem, Chem-Spider, and the Risk Assessment Information System). Correlation graphs are formed through the use of Microsoft Excel. The findings are all highly important, according to our analysis. Furthermore, a substantial positive linear relationship exists in between the temperature-based energies and various drug properties, such as molecular volume, molecular mass, enthalpy, flash point, boiling point, polarizability, LogP, and molecular refractivity. These findings highlights the importance of temperature-based energies in understanding the properties of these compounds and their potential effectiveness in combating cancer. The analysis has demonstrated that these innovative indices exhibit a remarkable ability to predict the physicochemical properties of anti-cancer drugs. Consequently, they prove to be valuable and practical tools in this regard. Therefore, they are both useful and applicable in predicting the physicochemical properties of anti-cancer drugs. Overall, this paper provides a valuable contribution to the field of anti-cancer drug research and highlights the importance of considering temperature-based energies in drug development.