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WoS  JIF 2026 : 0.4 (Q4)

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Open Access Research Article

Some degree-based topological indices of the molecular structure of drugs in the treatment RNA-viruses

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pp. 465–486Vol. 47Issue 2February 2026DOI: 10.47974/JIOS-1516XML
Received:
04 Jul 2023
Published Online:
15 Feb 2025
Article type:
Research Article
Language:
EN
Article no.:
JIOS-1516
Pages:
465–486

Abstract

The topological index is a molecular descriptor used to study the Quantitative Structure-Property Relationship (QSPR) study of drugs to examine their molecular characteristics by graph theory modeling. Predicting a drug’s mechanism of action through theoretical evaluation of its molecular structure speeds up the process of finding and developing new medications. In this study, we analyse the structure of several drugs, namely Oseltamivir, Favipiravir, and Chloroquine in the treatment of RNA viruses by computing some new topological indices. Through graph theory, we derive precise formulas for these topological indices of both the molecular graph and its corresponding line graph. The accuracy and validity of the obtained results are rigorously evaluated using computational tools like Matlab and Mathematica.

Keywords

Subject Classifications

05C9205C0905C9092E10

References

[1] E. K. Wagner, and M. J. Hewlett, “Basic virology”, Malden, MA: Blackwell Science, Inc (1999). 
[2] W. B. Dreitlein, L. Maratos, and L. Brocavich, “Zanamivir and oseltamivir: two new options for the treatment and prevention of influenza”, Clinical Therapeutics, vol. 23, no. 3, pp. 327-355 (2001). 
[3] Y. Furuta, K. Takahashi, K. Shiraki, K. Sakamoto, D. F. Smee, D. l. Bar­nard, B. B. Gowen, J. G. Julander, and J. D. Morrey, “T-705 (favipi­ravir) and related compounds: Novel broad-spectrum inhibitors of RNA viral infections”, Antiviral Research, vol. 82, no. 3, pp. 95-102 (2009). 
[4] K. Akinosoglou, G. Schinas, and C. Gogos, “Oral Antiviral Treatment for COVID-19: A Comprehensive Review on Nirmatrelvir/Ritonavir”, Viruses, vol. 14, pp. 2540 (2022). https://doi.org/10.3390/v14112540. 
[5] S. Zhang, C. Yi, C. Li, F. Zhang, J. Peng, Q. Wang, X. Liu, X. Ye, P. Li, M. Wu, and Q. Yan, “Chloroquine inhibits endosomal viral RNA release and autophagy-dependent viral replication and effectively prevents maternal to fetal transmission of Zika virus”, Antiviral Research, vol. 169, pp.104547 (2019). 
[6] V. Bhatnagar, R. C. Poonia, P. Nagar, S. Kumar, V. Singh, L. Raja, and P. Dass, “Descriptive analysis of COVID-19 patients in the context of India”, Journal of Interdisciplinary Mathematics, vol. 24, no. 3, pp. 489-504 (2021). 
[7] V. Singh, R. C. Poonia, S. Kumar, P. Dass, P., Agarwal, V. Bhatnagar, and L. Raja, “Prediction of COVID-19 corona virus pandemic based on time series data using Support Vector Machine”, Journal of Discrete Mathematical Sciences and Cryptography, vol. 23, no. 8, pp. 1583-1597 (2020). 
[8] D. Bonchev, “Chemical graph theory: introduction and fundamentals”, Vol. 1. CRC Press (1991). 
[9] T. Hendrik, R. Todeschini, C. Viviana, M. Raimund, and K. Hugo, “Handbook of Molecular Descriptors”, Weinheim: Wiley-VCH, (2002). 
[10] J. C. Dearden, “The use of topological indices in QSAR and QSPR modeling, in Advances in QSAR Modeling”, pp. 57-88, Springer, Ber­lin, Germany (2017). 
[11] F. Harary, “Graph Theory”, Addison-Wesley. Reading (1972). 
[12] F. Movahedi, and M. H. Akhbari, “Entire Sombor index of graphs”, Iranian Journal of Mathematical Chemistry, vol. 14, no. 1, pp. 33-45 (2023). 
[14] N. N. Swamy, T. Manohar, B. Sooryanarayana, and I. Gutman, “Reverse Sombor index”, Bulletin of International Mathematical Virtual Institute, vol. 12, no. 2, pp. 267-272 (2022).
[15] K.C. Das, and I. Gutman, “On Sombor index of trees”, Applied Mathematics and Computation, vol. 412, pp. 126575 (2022). 
[16] H. Liu, I. Gutman, L. You, and Y. Huang, “Sombor index: Review of extre­mal results and bounds”, Journal of Mathematical Chemistry, vol. 66, pp. 771-798 (2022). 
[17] I. Radžeporić, “Chemical applicability of Sombor indices”, Journal of the Serbian Chemical Society, vol. 86, no. 5, pp. 445-457 (2021). 
[18] H. Liu, H. Chen, Q. Xiao, X. Fang, and Z. Tang, “More on Sombor indices of chemical graphs and their applications to the boiling point of ben­zenoid hydrocarbons”, International Journal of Quantum Chemistry, vol. 121, no. 17, pp. e26689 (2021).
[19] H. Deng, Z. Tang, and R. Wu, “Molecular trees with extremal values of Sombor indices”, International Journal of Quantum Chemistry, vol. 121, pp. e26622 (2021). 
[20] H. Liu, L. You, and Y. Huang, “Ordering Chemical Graphs by Sombor Indices and Its Applications”, MATCH Communications in Mathematical and in Computer Chemistry, vol. 87, no. 1, pp. 5-22 (2022). 
[21] V. R. Kulli, and I. Gutman, “Computation of Sombor indices of certain net­works”, SSRG International Journal of Applied Chemistry, vol. 8, pp. 1-5 (2021). 
[22] H. Lio, “Multiplicative Sombor index of graphs”, Discrete Mathematics Letters, vol. 9, pp. 80-85 (2022). 
[23] V. R. Kulli, “Multiplicative Sombor indices of certain nanotubes”, International Journal of Mathematical Archive, vol. 12, no. 3, pp. 1-5 (2021). 
[24] P. Sarkar, N. De, and A. Pal, “On some neighbourhood degree-based multiplicative topological indices and their applications”, Polycyclic Aromatic Compounds, vol. 42, no. 10, pp. 7738-7753 (2022). 
[25] S. Amin, A. U. Rehman Virk, M> A. Rehman, and N. A. Shah, “Analy­sis of dendrimer generation by Sombor indices”, Journal of Chemistry, pp. 1-11 (2021). 
[26] F. Movahedi, and M. H. Akhbari, “Degree-based topological indices of the molecular structure of hyaluronic acid-methotrexate conjugates in cancer treatment”, International Journal of Quantum Chemistry, pp. e27106 (2023). 
[27] M. Mohammadi, H. Barzegar, and A. R. Ashrafi, “Comparisons of the Sombor index of alkane, alkyl, and annulene series with their mo­lecular mass”, Journal of Chemistry, pp. 8348525 (2022). 
[28] A. Jahanbani, J. Amjadi, H. Shooshtari, and R. Hasni, “On Degree Based Topological Properties of the Molecular Structure of Polycyclic Aromatic Hydrocarbons”, Polycyclic Aromatic Compounds, vol. 43, no. 10, pp. 8894-8902 (2022).
[29] Z. Samiei, and F. Movahedi, Investigating Graph Invariants for Predicting Properties of Chemical Structures of Antiviral Drugs, Polycyclic Aromatic Compounds, vol. 44, no. 10, 6696-6713 (2023).

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