Mathematical Modeling of Anticancer Drugs Using Distance-based Topological Indices
Abstract
We examine the suitability of distance-based topological indices in modeling and forecasting the physicochemical properties of a selection of key drugs like Trastuzumab, Tamoxifen, paclitaxel, Ibritumomab, Gemcitabine, Fluorouracil (5-FU), and Doxorubicin. Four different indices—Mostar, Szeged, Trinajstić, and Padmakar–Ivan (PI)—were derived from molecular graphs for each drug. Quadratic models showed appreciable correlations between these indices and principal physicochemical properties like molecular weight and melting points. Topological indices are seen to forecast physicochemical properties effectively, making them useful aids in drug design, optimization, and discovery. The mathematical models shed light on structural complications affecting drug efficacy and pharmacokinetics, proving graph-theoretical methods effective in predicting.
Downloads
References
[1] Burrows, J. N., Elliott, R. L., Kaneko, T., Mowbray, C. E., & Waterson, D. (2014). The role of modern drug discovery in
the fight against neglected and tropical diseases. MedChemComm, 5(6), 688-700. 1
[2] Sinha, D., Odoh, U. E., Ganguly, S., Muhammad, M., Chatterjee, M., Chikeokwu, I., & Egbuna, C. (2023). Phytochemistry, history, and progress in drug discovery. In Phytochemistry, computational tools and databases in drug discovery (pp. 1-26). Elsevier. 1
[3] Estrada, E., & Uriarte, E. (2001). Recent advances on the role of topological indices in drug discovery research. Current Medicinal Chemistry, 8(13), 1573-1588. 1
[4] Kirmani, S. A. K., Ali, P., & Azam, F. (2021). Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID-19 patients. International Journal of Quantum Chemistry, 121(9), e26594. 1
[5] Bhatia, K. S., Gupta, A. K., & Saxena, A. K. (2023). Physicochemical significance of topological indices: Importance in
drug discovery research. Current Topics in Medicinal Chemistry, 23(29), 2735-2742. 1
[6] Gupta, S., Singh, M., & Madan, A. K. (1999). Superpendentic index: a novel topological descriptor for predicting biological activity. Journal of chemical information and computer sciences, 39(2), 272-277. 1
[7] Gupta, S., Singh, M., & Madan, A. K. (2000). Connective eccentricity index: a novel topological descriptor for predicting biological activity. Journal of Molecular Graphics and Modelling, 18(1), 18-25. 1
[8] Sorgun, S., & Birgin, K. (2025). Vertex-edge-weighted molecular graphs: a study on topological indices and their relevance to physicochemical properties of drugs used in cancer treatment. Journal of Chemical Information and Modeling, 65(4), 2093-2106. 1
[9] Bernard-Marty, C., Lebrun, F., Awada, A., & Piccart, M. J. (2006). Monoclonal antibody-based targeted therapy in breast cancer: current status and future directions. Drugs, 66, 1577-1591. 1
[10] Maximiano, S., Magalhaes, P., Guerreiro, M. P., & Morgado, M. (2016). Trastuzumab in the treatment of breast cancer. BioDrugs, 30, 75-86. 1
[11] Lee, W. L., Cheng, M. H., Chao, H. T., & Wang, P. H. (2008). The role of selective estrogen receptor modulators on breast cancer: from tamoxifen to raloxifene. Taiwanese Journal of Obstetrics and Gynecology, 47(1), 24-31. 1
[12] Yan-Hua, Y. A. N. G., Jia-Wang, M. A. O., & Xiao-Li, T. A. N. (2020). Research progress on the source, production, and anti-cancer mechanisms of paclitaxel. Chinese journal of natural medicines, 18(12), 890-897. 1
[13] Wang, T. H., Wang, H. S., & Soong, Y. K. (2000). Paclitaxel-induced cell death: where the cell cycle and apoptosis come together. Cancer: Interdisciplinary International Journal of the American Cancer Society, 88(11), 2619-2628. 1
[14] Read, E. D., Eu, P., Little, P. J., & Piva, T. J. (2015). The status of radioimmunotherapy in CD20+ non-Hodgkin’s
lymphoma. Targeted Oncology, 10, 15-26. 1
[15] Noble, S., & Goa, K. L. (1997). Gemcitabine: a review of its pharmacology and clinical potential in non-small cell lung cancer and pancreatic cancer. Drugs, 54, 447-472. 1
[16] Yuen, J. G., Hwang, G. R., Fesler, A., Intriago, E., Pal, A., Ojha, A., & Ju, J. (2024). Development of gemcitabine-modified miRNA mimics as cancer therapeutics for pancreatic ductal adenocarcinoma. Molecular Therapy Oncology, 32(1). 1
[17] Vodenkova, S., Buchler, T., Cervena, K., Veskrnova, V., Vodicka, P., & Vymetalkova, V. (2020). 5-fluorouracil and other f luoropyrimidines in colorectal cancer: Past, present and future. Pharmacology & therapeutics, 206, 107447. 1
[18] Renu, K., Pureti, L. P., Vellingiri, B., & Valsala Gopalakrishnan, A. (2022). Toxic effects and molecular mechanism of
doxorubicin on different organs-an update. Toxin Reviews, 41(2), 650-674. 1
[19] Estrada, E., & Uriarte, E. (2001). Recent advances on the role of topological indices in drug discovery research. Current Medicinal Chemistry, 8(13), 1573-1588. 1
[20] Gonzalez-Diaz, H., Vilar, S., Santana, L., & Uriarte, E. (2007). Medicinal chemistry and bioinformatics-current trends in drugs discovery with networks topological indices. Current topics in medicinal chemistry, 7(10), 1015-1029. 1
[21] Gao, W., Wang, W., Farahani, M. R. (2016). Topological indices study of molecular structure in anticancer drugs. Journal of chemistry, 2016(1), 3216327.
[22] Randi´c, M. (1975). Characterization of molecular branching. Journal of the American Chemical Society, 97(23), 6609-6615. 1
[23] Gao, W., Wang, W., & Farahani, M. R. (2016). Topological indices study of molecular structure in anticancer drugs.
Journal of Chemistry, 2016(1), 3216327. 1
[24] Rani, A., & Ali, U. (2021). Degree-Based Topological Indices of Polysaccharides: Amylose and Blue Starch-Iodine Complex. Journal of Chemistry, 2021(1), 6652014. 1
[25] Shanmukha, M. C., Basavarajappa, N. S., Shilpa, K. C., & Usha, A. (2020). Degree-based topological indices on anticancer drugs with QSPR analysis. Heliyon, 6(6).
[26] Kirmani, S. A. K., Ali, P., & Azam, F. (2021). Topological indices and QSPR/QSAR analysis of some antiviral drugs being investigated for the treatment of COVID-19 patients. International Journal of Quantum Chemistry, 121(9), e26594. 1
[27] Suay-Garc´ıa, B., Alem´an-L´opez, P., Bueso-Bordils, J. I., Falc´o, A., P´erez-Gracia, M. T., & Ant´on-Fos, G. M. (2019).
Topological index Nclass as a factor determining the antibacterial activity of quinolones against Escherichia coli. Future Medicinal Chemistry, 11(17), 2255-2262. 1
[28] Ding, L., Ul Haq Bokhary, S. A., Rehman, M. U., Ali, U., Mubeen, H., Iqbal, Q., & Liu, J. B. (2021). Degree-Based Indices of Some Complex Networks. Journal of Mathematics, 2021(1), 5531357. 1
Downloads
Published
Issue
Section
License
Copyright (c) 2025 Muhammad Faisal Nadeem, Abdulrahman Ali Alsolami
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
