Predicting the Solubility of the Anti-Cancer Agent Docetaxel in Small Molecule Excipients using Computational Methods

Abstract

The MD model proved to be a reliable tool for selecting suitable excipients for the solubilization of docetaxel.

Effects of organic solvents on drug incorporation into polymeric carriers and morphological analyses of drug-incorporated polymeric micelles

“…Table 3 lists the cohesion parameters of the materials: CPT, the solvents used in our experiment, and the hydrophobic block of the polymer. Theoretically, the smaller the difference between the ␦t of the drug and the solvent, the more soluble the drug is in the solvent (Huynh et al, 2008). If that is the case, the solubility of the three solvents' CPT is, from greater to smaller, DMSO > TFE > chloroform.…”

Computational methods in drug discovery

“…This greatly reduces the costs of molecule synthesis and time for experimental solubility measurements. Huynh et al used an in silico method for the prediction of solubility of docetaxel (DTX), an anti-cancer molecule used to treat various types of cancer [223]. In this study solubility parameters for DTX were obtained using MD simulations.…”

Multi-scale modeling of polymer–drug interactions and their impact on the structural evolutions in PLGA-tetracycline films

“…If one of the two components represents a drug, then mono V can be approximated as the molar volume of the drug molecule because the molar volume of drug is typically much smaller than the molar volume of entire polymer chains [41,42]. When A and B phases are mixed, the energy of mixing, mix E ∆ , of the mixed system can be estimated by [31,43],…”