DISTANCE-BASED TOPOLOGICAL INDICES OF THE MOLECULARSTRUCTURE OF SOME DRUGS FOR TREATING CANCER PATIENTS

Authors

  • Hassan Ibrahim
    Federal University of Lafia, Nigeria
  • Mbai Nannim Lohnap
    Federal University of Lafia, Nigeria
  • Atanyi Yusuf Emmanuel
    Federal University of Lafia, Nigeria

Keywords:

Connected Graph , Wiener Index , Hosoya Polynomial , , Molecular Structure , , Linear Regression.

Abstract

Topological descriptors are key tools for analyzing the intrinsic properties of chemical graphs and nanostructures, capturing molecular symmetry through graph invariants such as vertex degree, distance, and spectrum. This study investigates vertex-distance-based indices, namely: the Wiener and Hosoya indices, for selected anticancer drugs. Using linear regression models, the indices were correlated with the drugs’ physicochemical and biological properties through a Quantitative Structure–Property Relationship (QSPR) analysis, providing insight into their linear relationships and potential applications in drug design.

Author Biographies

Hassan Ibrahim

Department of Mathematics

Mbai Nannim Lohnap

Department of Mathematics

Atanyi Yusuf Emmanuel

Department of Mathematics

Dimensions

Arockiaraj, M., Greeni, A. B. and Kalaam, A. R. A. (2023). Comparative analysis of reverse degree and entropy topological indices for drug molecules in blood cancer treatment through qspr regression models. Polycyclic Aromatic Compounds, 44, 6024 – 6041. https://doi.org/10.1080/10406638.2023.2271648

Arockiaraj, M., Jeni Godlin, J., Radha, S., Aziz, T. and Al-Harbi, M. (2025). Comparative study of degree, neighborhood and reverse degree based indices for drugs used in lung cancer treatment through qspr analysis. Scientific Reports, 15(1), 3639. https://doi.org/10.1038/s41598-025-88044-

Biggs, N. (1993). Algebraic Graph Theory. Cambridge University Press, London. https://doi.org/10.1017/CBO9780511608704

Gao, W., Wang, W. and Reza, M. F. (2016). Topological indices study of molecular structure in anticancer drugs. Journal of Chemistry, 1–8. https://doi.org/10.1155/2016/3216327

Kopperundevi, S. (2025). An investigation on cervical cancer drugs through qspr model employing degree-related topological indices. International Journal of Applied Pharmaceutics. https://doi.org/10.22159/ijap.2025v17i4.54256

Meharban, S., Ullah, A., Zaman, S., Hamraz, A. and Razaq, A. (2024). Molecular structural modeling and physical characteristics of anti-breast cancer drugs via some novel topological descriptors and regression models. Current Res. in Structural Biology, 7. https://doi.org/10.1016/j.crstbi.2024.100134

Nandini, G. K., Rajan, R. S. and Shatrinal, A. A. (2021). Topological and thermodynamics entropy measures for covid-19 pandemic through graph theory. MDPI, 24, 6– 11. https://doi.org/10.3390/sym12121992

Prana, V., Rotureau, P., Andr´e, D., Fayet, G. and Adamo, C. (2017). Development of simple qspr models for the prediction of the heat of decomposition of organic peroxides. Molecular Informatics, 36(10). https://doi.org/10.1038/s41598-023-30145-9

Puneeth, S., Mathad, V., K., S. and Mahde, S. S. (2024). Application of eccentricity- based topological indices to the design and optimization of blood cancer drugs. Journal of Chemistry, https://doi.org/10.1155/joch/2414974

Qin, H., Hussain, M., Hanif, M. F., Siddiqui, M. K., Hussain, Z. and Fiidow, M. A. (2025). On qspr

analysis of pulmonary cancer drugs using python-driven topological modeling. Scientific Reports, 15(1), 3965. https://doi.org/10.1038/s41598-025-88419-0

Ravi, V. and Desikan, K. (2023). Curvilinear regression analysis of benzenoid hydrocarbons and computation of some reduced reverse degree based topological indices for hyaluronic acid-paclitaxel conjugates. Scientific Reports, 13(1), 3239. https://doi.org/10.1038/s41598-023-30145-9

Shanmukha, M., Basavarajappa, N., Shilpa, K. and Usha, A. (2020a). Degree-based topological indices on anticancer drugs with qspr analysis. Heliyon, 6, 1–9. https://doi.org/10.1016/j.heliyon.2020.e04235

Shanmukha, M., Usha, A., Praveen, B. and Douhadji, A. (2022). Degree-based molec- ular descriptors and qspr analysis of breast cancer drugs. Journal of Mathematics, 1, 5880011. https://doi.org/10.1155/2022/5880011

Shi, X., Kosari, S., Ghods, M. and Kheirkhahan, N. (2025). Innovative approaches in qspr modelling using topological indices for the development of cancer treatments. PloS One, 20(2), e0317507. https://doi.org/10.1371/journal.pone.0317507

Sudhakar, A. (2009). History of cancer, ancient and modern treatment methods. Journal of Cancer Science Therapy, 1(2). https://doi.org/10.4172/1948-5956.100000e2

Wazzan, S. and Ozalan, N. U. (2023). Graph energy variants and topological indices in platinum anticancer drug design: Mathematical insights and computational analysis with dft and qtaim. Journal of Mathematics, 1, 5931820. https://doi.org/10.1155/2023/5931820

Wei et al. (2021). On topological indices of remdesivir compound used for the treatment on coronavirus (covid-19). Polycyclic Aromatic Compounds, 5, 45–55.

Wiener, H. (1957): Structural determination of paraffin boiling points. Journal of American Chemical Society, 69(1), 17–20, 1947. https://doi.org/10.1021/ja01193a005

Xiaolong, S., Saeed, K., Masoud, G. and Negar, K. (2025). Innovative approaches in qspr modelling using topological indices for the development of cancer treatments. PLOS ONE, 20. https://doi.org/10.1371/journal.pone.0317507

Zaman, S., Yaqoob, H. S. A., Ullah, A. and Sheikh, M. (2024). Qspr analysis of some novel drugs used in blood cancer treatment via degree based topological indices and regression models. Polycyclic Aromatic Compounds, 44(4), 2458–2474. https://doi.org/10.1080/10406638.2023.2217990x

Published

12-02-2026

How to Cite

DISTANCE-BASED TOPOLOGICAL INDICES OF THE MOLECULARSTRUCTURE OF SOME DRUGS FOR TREATING CANCER PATIENTS. (2026). FULafia Journal of Science and Technology , 10(1), 125-131. https://doi.org/10.62050/fjst2026.v10n1.709

Issue

Vol. 10 No. 1 (2026): Fulafia Journal of Science and Technology (FJST)

Section

Physical Sciences
Copyright & Licensing

How to Cite

DISTANCE-BASED TOPOLOGICAL INDICES OF THE MOLECULARSTRUCTURE OF SOME DRUGS FOR TREATING CANCER PATIENTS. (2026). FULafia Journal of Science and Technology , 10(1), 125-131. https://doi.org/10.62050/fjst2026.v10n1.709

Most read articles by the same author(s)

Similar Articles

71-73 of 73

You may also start an advanced similarity search for this article.