Predictive modeling and regression analysis of diverse sulfonamide compounds employed in cancer therapy

• Published in: Frontiers in chemistry Vol. 12; p. 1413850
• Main Authors: Danish, Muhammad, Liaquat, Tehreem, Ashraf, Farwa, Zaman, Shahid
• Format: Journal Article
• Language: English
• Published: Switzerland Frontiers Media S.A 27.05.2024
• Subjects: and regression models; Chemistry; compounds with anti-cancer/anti-tumor sulfonamides; graph theory; quantitative structure-property relationship QSPR analysis; topological indices(TIs); and regression models; compounds with anti-cancer/anti-tumor sulfonamides; graph theory; quantitative structure-property relationship QSPR analysis; topological indices(TIs)
• ISSN: 2296-2646; 2296-2646
• DOI: 10.3389/fchem.2024.1413850

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 and formula weight in a quantitative structure-property relationship. 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.