A study on anti-malaria drugs using degree-based topological indices through QSPR analysis

Xiujun Zhang; H. G. Govardhana Reddy; Arcot Usha; M. C. Shanmukha; Mohammad Reza Farahani; Mehdi Alaeiyan; Xiujun Zhang; H. G. Govardhana Reddy; Arcot Usha; M. C. Shanmukha; Mohammad Reza Farahani; Mehdi Alaeiyan

doi:10.3934/mbe.2023167

Mathematical Biosciences and Engineering

2023, Volume 20, Issue 2: 3594-3609. doi: 10.3934/mbe.2023167

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A study on anti-malaria drugs using degree-based topological indices through QSPR analysis

1.
School of Computer Science, Chengdu University, Chengdu 610106, China
2.
Department of Mathematics, Alliance School of Applied Mathematics, Alliance University, Bangalore-562106, Karnataka, India
3.
Department of Mathematics, Bapuji Institute of Engineering and Technology, Davanagere-577004, Karnataka, India
4.
Department of Mathematics, Iran University of Science and Technology, Tehran 16844, Iran

Received: 23 September 2022 Revised: 18 November 2022 Accepted: 28 November 2022 Published: 08 December 2022

The use of topological descriptors is the key method, regardless of great advances taking place in the field of drug design. Descriptors portray the chemical characteristic of a molecule in numerical form, that is used for QSAR/QSPR models. The numerical values related with chemical constitutions that correlate the chemical structure with the physical properties refer to topological indices. The study of chemical structure with chemical reactivity or biological activity is termed quantitative structure activity relationship, in which topological index plays a significant role. Chemical graph theory is one such significant branch of science which plays a key role in QSAR/QSPR/QSTR studies. This work is focused on computing various degree-based topological indices and regression model of nine anti-malaria drugs. Regression models are fitted for computed indices values with 6 physicochemical properties of the anti-malaria drugs are studied. Based on the results obtained, an analysis is carried out for various statistical parameters for which conclusions are drawn.
- degree-based topological indices,
- regression model,
- QSPR analysis
Citation: Xiujun Zhang, H. G. Govardhana Reddy, Arcot Usha, M. C. Shanmukha, Mohammad Reza Farahani, Mehdi Alaeiyan. A study on anti-malaria drugs using degree-based topological indices through QSPR analysis[J]. Mathematical Biosciences and Engineering, 2023, 20(2): 3594-3609. doi: 10.3934/mbe.2023167

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Abstract

The use of topological descriptors is the key method, regardless of great advances taking place in the field of drug design. Descriptors portray the chemical characteristic of a molecule in numerical form, that is used for QSAR/QSPR models. The numerical values related with chemical constitutions that correlate the chemical structure with the physical properties refer to topological indices. The study of chemical structure with chemical reactivity or biological activity is termed quantitative structure activity relationship, in which topological index plays a significant role. Chemical graph theory is one such significant branch of science which plays a key role in QSAR/QSPR/QSTR studies. This work is focused on computing various degree-based topological indices and regression model of nine anti-malaria drugs. Regression models are fitted for computed indices values with 6 physicochemical properties of the anti-malaria drugs are studied. Based on the results obtained, an analysis is carried out for various statistical parameters for which conclusions are drawn.

References

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