ArticleScientific reports2025
Computational insights and study of drugs for dry eye disease through QSPR and MCDM approaches using topological indices.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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.
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