ORIGINAL RESEARCH article
Front. Chem.
Sec. Theoretical and Computational Chemistry
Volume 13 - 2025 | doi: 10.3389/fchem.2025.1710442
Topological Insights into Breast Cancer Drugs: A QSPR Approach Using Resolving Topological Indices
Provisionally accepted
Pandeeswari E
Ravi Sankar J*- VIT University School of Advanced Sciences, Vellore, India
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ABSTRACT Introduction: Breast cancer, one of the most prevalent malignancies in women begins in the milk ducts or lobules and is divided into invasive and non-invasive variants. The kind stage and molecular features of the cancer determine the treatment strategy which may include surgery, chemotherapy, and targeted drugs. Early identification through screening is critical to increasing patient survival rates. Methods: In this study, we look at the efficacy of numerous breast cancer drugs, including Toremifene, Tucatinib, Ribociclib, Olaparib, Abemaciclib, Anastrozole, Letrozole, Thiotepa, Tamoxifen, and Megestrol Acetate. We investigate their chemical and physical properties, including molar volume (MV), polarizability (P), molar refraction (MR), polar surface area (PSA), and surface tension (ST). We employ Quantitative Structure Property Relationship (QSPR) analytical approaches, including curvilinear regression and multiple linear regression (MLR), to model and predict the physicochemical properties of these medications by analyzing the impact of molecular descriptors on these properties. Results: A comparison of the two regression techniques is done to see how accurate their predictions are and to find the best way to model the data. Furthermore, resolving topological indices examines the relationship between molecular structure and therapeutic effectiveness. Discussion: The outcomes of these studies help to further our understanding of breast cancer treatments and the development of more focused and customized therapeutics.
Keywords: Resolving set, Metric dimension, resolving degree, resolving topological indices, Regression Models, QSPR study
Received: 22 Sep 2025; Accepted: 14 Oct 2025.
Copyright: © 2025 E and J. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.
* Correspondence: Ravi Sankar J, ravisankar.j@vit.ac.in
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