Correlating Side Effects and Properties of Analgesics with Distance- and Degree-Based Topological Indices
نویسندگان
1 Faculty of Natural Sciences and Mathematics, University of Maribor, Slovenia//Faculty of Chemistry and Chemical Engineering, University of Maribor, Slovenia
2 Leiden University College, Leiden University, Netherlands
doi
10.22052/ijmc.2025.255917.1947چکیده
This study investigates the relationship between the structural properties of 22 analgesic molecules, including opioids and non-steroidal anti-inflammatory drugs (NSAIDs), and their physico-chemical properties and side effects. Opioids are effective for managing moderate to severe pain but carry risks of addiction and dependence, while NSAIDs are widely used for their analgesic, antipyretic, and anti-inflammatory properties, with risks primarily linked to gastrointestinal and cardiovascular complications. Using graph theoretical approaches, we modeled these molecules as molecular graphs, calculating ten distance- and degree-based topological indices. The analysis aims to identify structural patterns that correlate with the drugs' therapeutic effects and adverse reactions. By leveraging computational tools such as Sage, we explore how molecular topology can influence the pharmacological properties of analgesics, offering insights into the design of new analgesics with optimized efficacy and safety profiles. The results provide insight into connections between molecular structure and clinical outcomes, contributing to more effective and safer approaches to pain management.
