M C Shanmukha, B Kirana, A Usha, K C Shilpa
Department of Mathematics, PES Institute of Technology and Management, Shivamogga, 577204, India.
Department of Mathematics, KVG College of Engineering, Sullia, 574327, India.
Sci Rep. 2025 Jul 1;15(1):22245. doi: 10.1038/s41598-025-04174-2.
Sjögren's syndrome is a cause of dry eye disease (DED) which leads to discomfort due to the lack of tear in the eye. This study aims at computing various topological indices for the molecular graphs of dry eye disease drugs. Multiple linear regression is applied to validate the relation between seven physicochemical properties and 11 topological indices. QSPR analysis is carried out for topological indices having correlation greater than 0.82 with properties polar surface area, polarizability, boiling point, enthalpy, molar refraction, molar volume, molecular weight and complexity. Furthermore, the multiple-criteria-decision-making (MCDM) techniques TOPSIS, and VIKOR are used to rank the drugs. For the considered properties of drugs under the study, polarizability has shown significant results with high correlation and least RMSE (r = 0.996 & RMSE = 1.419). The analysis revealed that Tacrolimus and Cyclosporine being ranked number 1 and number 22 respectively as identified by TOPSIS and VIKOR.
干燥综合征是干眼症（DED）的一个病因，由于眼部缺乏泪液而导致不适。本研究旨在计算干眼症药物分子图的各种拓扑指数。应用多元线性回归来验证七种物理化学性质与11种拓扑指数之间的关系。对与极性表面积、极化率、沸点、焓、摩尔折射、摩尔体积、分子量和复杂度等性质相关性大于0.82的拓扑指数进行定量构效关系（QSPR）分析。此外，采用多准则决策（MCDM）技术逼近理想解排序法（TOPSIS）和VIKOR对药物进行排名。对于研究中所考虑的药物性质，极化率显示出显著结果，具有高相关性和最小均方根误差（r = 0.996，RMSE = 1.419）。分析表明，他克莫司和环孢素分别被TOPSIS和VIKOR评为第1位和第22位。
