Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy Provisionally Accepted
- 1University of Sialkot, Pakistan
Topological indices (TIs) have rich applications in various biological contexts, particularly in therapeutic strategies for cancer. Predicting the performance of compounds in the treatment of cancer is one such application, wherein TIs offer insights into the molecular structures and related properties of compounds. By examining, various compounds exhibit different degree-based TIs, analysts can pinpoint the treatments that are most efficient for specific types of cancer. This paper specifically delves into the topological indices (TIs) implementations in forecasting the biological and physical attributes of innovative compounds utilized in addressing cancer through therapeutic interventions. The analysis being conducted to derivatives of sulfonamides, namely 4-((2,4-dichlorophenylsulfonamido)methyl)cyclohexanecarboxylic acid (1), ethyl 4-((naphthalene-2-sulfonamido)methyl)cyclohexanecarboxylate (2), ethyl 4-((2,5-dichlorophenylsulfonamido)methyl)cyclohexanecarboxylate (3), 4-[(naphthalene-2-sulfonamido)methyl]cyclohexane-1-carboxylic acid (4) and (2S)-3-methyl-2-(naphthalene-1-sulfonamido)-butanoic acid (5) , is performed by utilizing edge partitioning for the computation of degree-based graph descriptors. Subsequently, a linear regression-based model is established to forecast characteristics, like, melting point (MP) and formula weight (FW), in a quantitative structure-property relationship (QSPR). The outcomes emphasize the effectiveness or capability of topological indices as a valuable asset for inventing and creating of compounds within the realm of cancer therapy.
Keywords: Compounds with anti-cancer/anti-tumor sulfonamides, topological indices(TIs), quantitative structure-property relationship QSPR analysis, and regression models, graph theory
Received: 08 Apr 2024;
Accepted: 08 May 2024.
Copyright: © 2024 Danish, Liaquat, Ashraf and Zaman. 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: Dr. Shahid Zaman, University of Sialkot, Sialkot, Pakistan