title: Detour matrix-based adjacent path eccentric distance sum indices for (Q)SAR/QSPR. Part II: application in development of models for COX-2 inhibitory activity of indomethacin derivatives.
abstract: In present study, adjacent path eccentric distance sum indices proposed in Part-I of the manuscript were successfully utilised for the development of models for cycloxygenase-2 (COX-2) inhibitory activity. Values of diverse molecular descriptors (MDs) for each of 38 indomethacin analogues involved in the dataset were computed. A total of 55 diverse MDs were ultimately shortlisted for further analysis. The suitable models were developed using decision tree (DT), random forest (RF) and moving average analysis (MAA). The DT identified the proposed topological index (TI)-(A)ξ(3)(PDS) as one of the important indices. The accuracy of prediction of DT, RF and MAA-based models varied from 81.58% to 97.37%. The statistical significance of proposed models was assessed through inter-correlation analysis, sensitivity, specificity, non-error rate and Mathews correlation coefficient. Proposed models offer vast potential for providing lead structures for the development of potent anti-inflammatory agents devoid of COX-1 side effects.
authors.affiliation: Faculty of Pharmaceutical Sciences, M.D. University, Rohtak 124-001, India.
authors.forename: Monika
authors.initials: M
authors.lastname: Singh
authors.affiliation: Faculty of Pharmaceutical Sciences, M.D. University, Rohtak 124-001, India.
authors.forename: Harish
authors.initials: H
authors.lastname: Dureja
authors.affiliation: Faculty of Pharmaceutical Sciences, Pt. B.D. Sharma University of Health Sciences, Rohtak 124-001, India.
authors.forename: A K
authors.initials: AK
authors.lastname: Madan
mesh_terms: D000465:Algorithms; D000894:Anti-Inflammatory Agents, Non-Steroidal / Q000737:chemistry; D003198:Computer Simulation; D051546:Cyclooxygenase 2 / Q000737:chemistry*; D052246:Cyclooxygenase 2 Inhibitors / Q000737:chemistry*; D015195:Drug Design; D004789:Enzyme Activation; D007213:Indomethacin / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D009716:Numerical Analysis, Computer-Assisted; D021281:Quantitative Structure-Activity Relationship; D012984:Software
chemical_list: D000894:Anti-Inflammatory Agents, Non-Steroidal; D052246:Cyclooxygenase 2 Inhibitors; D051546:Cyclooxygenase 2; C496540:PTGS2 protein, human; D007213:Indomethacin