Quantitative Structure–Property Relationship Analysis in Molecular Graphs of Some Anticancer Drugs with Temperature Indices Approach

Xiaolong Shi, Ruiqi Cai, Jaber Ramezani Tousi and Ali Asghar Talebi ()
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Xiaolong Shi: Institute of Computing Science and Technology, Guangzhou University, Guangzhou 510006, China
Ruiqi Cai: Institute of Computing Science and Technology, Guangzhou University, Guangzhou 510006, China
Jaber Ramezani Tousi: Department of Mathematics, University of Mazandaran, Babolsar 4741613534, Iran
Ali Asghar Talebi: Department of Mathematics, University of Mazandaran, Babolsar 4741613534, Iran

Mathematics, 2024, vol. 12, issue 13, 1-11

Abstract: The most important application of anticancer drugs in various forms (alkylating agents, hormones agents, and antimetabolites) is the treatment of malignant diseases. Topological indices are widely used in the field of chemical and medical sciences, especially in studying the chemical, biological, clinical, and therapeutic aspects of drugs. In this article, the temperature indices in anticancer drugs molecular graphs such as Carmustine, Convolutamine F, Raloxifene, Tambjamine K, and Pterocellin B were calculated and then analyzed based on physical and chemical properties. The analysis was performed by identifying the best regression models based on temperature indices for six physical and chemical features of anticancer drugs. The results indicated that temperature indices were essential topological indices that predict the properties of anticancer drugs, such as boiling point, flash point, enthalpy, molar refractivity, molar volume, and polarizability. It was also observed that the r value of the regression model was more than 0.6, and the p value was less than 0.05.

Keywords: temperature indices; molecular graph; anticancer drugs; QSPR analysis (search for similar items in EconPapers)
JEL-codes: C (search for similar items in EconPapers)
Date: 2024
References: View complete reference list from CitEc
Citations: View citations in EconPapers (1)

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