DRUG pKa VALUE PREDICTION – FROM COMPRESSED GRAPH

Authors

  • DIVYA T Department of Mathematics, Vellore Institute of Technology University, Vellore, Tamil Nadu, India.
  • YAMUNA M Department of Mathematics, Vellore Institute of Technology University, Vellore, Tamil Nadu, India.

Keywords:

Drug class, pKa value, Molecular graph, Tree, Eccentricity

Abstract

Objective: Topological indices are interesting since they capture some of the properties of a molecule in a single number. pKa value indicates the strength of the acid in each molecule of the chemical compounds or drugs. The objective of this research was to predict the pKa value of drugs using graph theory.

Method: In this paper, we use a graph property eccentricity and the regression, a statistical model to predict the value of pKa by compressing the hexagonal system of the graph structure of drugs which reduces the calculation of eccentricity.

Results: pKa value of the new medicine can be determined using regression analysis by fitting in a linear equation of a straight line.

Conclusion: The results obtained in this research work clearly indicated that we found out the pKa value of local anesthesia which has similar structures. Further, we can use this method for other physicochemical properties such as boiling point, melting point, and vapor pressure by compressing the drug graph.

References

Yamuna M. DNA gap penalty using directed graph. Pharm Lett 2015;7:392-8.

Yamuna M, Elakkiya A. Chemical equation representation as directed graph. Pharm Chem 2015;7:49-55.

Yamuna M. Wiener index of chemical trees from its subtree. Pharm Chem 2014;6:235-42.

Yamuna M, Divya T. Molecular Topological Index of Tree with Equal Number of Vertices of a Given Tree. Vol. 263. IOP Conference Series: Materials Science and Engineering; 2017. p. 42119.

Yamuna M. A brief review on contribution of graph theory and wiener index to chemistry. Int J Pharm Technol 2016;8:11182-92.

Adams C, Franzosa R. Introduction to Topology. London: Pearson Education; 2008. p. 420-1.

Wu J, Farahani MR, Yu X, Gao W. Physical-chemical properties studying of molecular structures via topological index calculating. Open Phys 2017;15:261-9.

Published

01-09-2019

How to Cite

DIVYA T, & YAMUNA M. (2019). DRUG pKa VALUE PREDICTION – FROM COMPRESSED GRAPH. Innovare Journal of Engineering and Technology, 7(5), 1–6. Retrieved from https://mail.innovareacademics.in/journals/index.php/ijet/article/view/29034

Issue

Section

Original Article(s)