Topological indices of drug molecular structures: An application with the treatment and prevention of Covid-19

Document Type : Original Article

Authors

1 Department of Mathematics, Shahid Rajaee Teacher Training University, Lavizan, Tehran, I. R. Iran

2 Department of Mathematics, College of Science, University of Salahaddin/ ErbilIraqi Kurdistan Region, Iraq

Abstract

This paper presents a comprehensive analysis of the role of topological indices and centrality measures in predicting the chemical properties of molecules, with a specific focus on six drugs known for their effectiveness in treating corona. The molecular structures of these drugs were carefully examined, and a range of topological indices were calculated. Utilizing regression analysis techniques, we reveal significant relationships between the chemical parameters of the drugs and two specific indices, namely ISI5 and ISI6, as well as various centrality measures.

Graphical Abstract

Topological indices of drug molecular structures: An application with the treatment and prevention of Covid-19

Keywords


[1] A. Balaban, Topological indices based on topological distance in molecular graphs, Pure Appl. Chem. 55 (1983) 199-206.
[2] M.R. Farahani, Computing a new version of atom-bond connectivity index of circumcoronene series of benzenoid Hk by using cut method, J. Math. Nanosci. 2 (2012) 15-20.
[3] S. Forgie, TJ. Marrie, Healthcare-associated atypical pneumonia, Semin. Respir. Crit. Care Med. 30 (2009) 67-85.
[4] M. Ghorbani, M. A. Hosseinzadeh, Computing ABC4 index of nanostar dendrimers, J. Optoelectron. Adv. Mater. 4(9) (2010) 1419-22.
[5] A. Graova´c, M. Ghorbani, A new version of atom-bond connectivity index, Acta Chimica Slovenica. 57 (2010) 609-612.
[6] I. Gutman, A formula for the Wiener number of trees and its extension to graphs containing cycles, Graph Theory Notes, 27 (1994) 9-15.
[7] J. Hopkins, CSSE Coronavirus COVID-19. Global Cases (dashboard). https://coronavirus.jhu.edu/map.html. 2021.
[8] http://www.chemspider.com/
[9] JS. Kahn, K. McIntosh, History and recent advances in coronavirus discovery, Pediatr. Infect. Dis. J. 24(11) (2005) S223-S226.
[10] V. R. Kulli, Product connectivity leap index and ABC leap index of helm graphs, Annals Pure Appl. Math. 18 (2018) 189-92.
[11] E. Mahase, Covid-19: First coronavirus was described in The BMJ in 1965, BMJ. 369 (2020) 1547.
[12] V. Sharma, R. Goswami, A. K. Madan, Eccentric connectivity index: A novel highly discriminating topological descriptor for structure–property and structure–activity studies, J. Chem. Inf. Comput. Sci. 37 (1997) 273-282.
[13] The American Society of Health-System Pharmacists. www.acpe-accredit.org/faq-item/american-society-ofhealth-system-pharmacists/
[14] The Editorial Board. Is the World Ready for the Coronavirus? Distrust in science and institutions could be a major problem if the outbreak worsens. The New York Times. 2020.
[15] D. Vukicevi´c, Bond additive modeling 2 mathematical properties of max-min rodeg index, Croatica Chemica Acta. 54 (2010) 261-273.
[16] D. Vukicevi´c, B. Furtula, Topological index based on the ratios of geometrical and arithmetical means of end-vertex degrees of edges, J. Math. Chem. 46 (2009) 1369-1376.
[17] D. Vukicevi´c, M. Gaˇsperov, Bond additive modeling 1. Adriatic indices, Croatica Chemica Acta. 83 (2010) 243-260.
[18] H. Wiener, Structural determination of paraffin boiling points, J. Amer. Chem. Soc. 69 (1947) 17-20.
Volume 8, Issue 2
July 2023
Pages 83-103
  • Receive Date: 05 June 2023
  • Revise Date: 12 June 2023
  • Accept Date: 20 June 2023
  • Publish Date: 01 July 2023