University of Kashan Iranian Journal of Mathematical Chemistry 2228-6489 16 3 2025 09 01 Correlating Side Effects and Properties of Analgesics with Distance‎- ‎and Degree-Based Topological Indices 181 198 115044 10.22052/ijmc.2025.255917.1947 EN Petra Žigert Pletersek Faculty of Natural Sciences and Mathematics‎, ‎University of Maribor‎, ‎Slovenia//Faculty of Chemistry and Chemical Engineering‎, ‎University of Maribor‎, ‎Slovenia Zoja Pletersek Leiden University College‎, ‎Leiden University‎, ‎Netherlands Journal Article 2024 12 03 ‎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.<br />  https://ijmc.kashanu.ac.ir/article_115044_48c78062ac60310c718664927e8a3286.pdf