Computational Based Formulation Design
Muralidhar Pisay · SSRN Electronic Journal · 2020
Knowledge of the molecular level mechanism behind the solubility studies remains unclear. The present paper is focusing on the molecular mechanism behind the solubility of the selected low soluble drugs. In this work, two low soluble drugs (antidiabetic and antihypertensive) and two model hydrophilic carriers (Poloxamer-407, Gelucire 50/13) have been selected for the study. The molecular modeling studies were performed using Material Science (MS) Suite (version 2.6) of Schrodinger (Schrodinger, LLC, New York). All the chemical structures were drawn using the 2D Sketcher tool and converted to 3D using the MS Maestro interface. The LigPrep module was used for structure optimization. Solubility was predicted based on the obtained docking score. Poloxamer-407 has shown a higher docking score for both the drugs. So Poloxamer-407 can show better solubility with the selected drugs when compared to Gelucire 50/13.