TY - JOUR
T1 - Understanding the effect of pH on the solubility of Gamavuton-0 in the aqueous solution
T2 - Experimental and COSMO-RS modelling
AU - Kurnia, Kiki Adi
AU - Harimurti, Sabtanti
AU - Yung, Hue Keat
AU - Baraheng, Alfanee
AU - Sham Alimin, Mohammad Azlie
AU - Dagang, Nurul Safiah Mat
AU - Fadhilah, Alfan
AU - Rosyadi, Rivki
AU - Nisa Yahya, Wan Zaireen
AU - Bustam, Mohamad Azmi
N1 - Publisher Copyright:
© 2019 Elsevier B.V.
PY - 2019/12/15
Y1 - 2019/12/15
N2 - Solubility of pharmaceutical compound in aqueous solution is one of the most important parameters in the drug delivery and development. Especially, for the pharmaceutical compound that have varied solubility values in the aqueous solution with diverse pH condition. In this work, the solubility of newly synthesized pharmaceutical compound, namely Gamavuton-0 (GVT-0) in aqueous solution at four different pH = (2, 4, 6, and 8), within temperatures T = (300.15, 305.15, 310.15, and 315.15) K and atmospheric pressure (p = 0.1 MPa) were determined through experiment and computational modelling approaches. The experimental measurement showed that (i) the solubility increased with increasing the temperature and (ii) the solubility decreased from pH 2 to 4 and increased from pH to 4–8. The same trend of GVT-0 solubility in the studied pH of the aqueous solution was also observed from the computational modelling using Conductor-like Screening Model for Real Solvent (COSMO-RS). According to this model, there are three different GVT-0 species exist in aqueous solution at different pH: (1) The protonated form that exist as major species at pH 2, (2) neutral GVT-0 exist as main component at pH 4 and 6, and (3) the deprotonated form presents as primary species at pH 8. The equilibrium between the protonated – neutral – deprotonated of GVT-0 species responsible for their solubility in the aqueous solution in different studied pH condition. The solubility results of this study could be useful the formulation and development of GVT-0.
AB - Solubility of pharmaceutical compound in aqueous solution is one of the most important parameters in the drug delivery and development. Especially, for the pharmaceutical compound that have varied solubility values in the aqueous solution with diverse pH condition. In this work, the solubility of newly synthesized pharmaceutical compound, namely Gamavuton-0 (GVT-0) in aqueous solution at four different pH = (2, 4, 6, and 8), within temperatures T = (300.15, 305.15, 310.15, and 315.15) K and atmospheric pressure (p = 0.1 MPa) were determined through experiment and computational modelling approaches. The experimental measurement showed that (i) the solubility increased with increasing the temperature and (ii) the solubility decreased from pH 2 to 4 and increased from pH to 4–8. The same trend of GVT-0 solubility in the studied pH of the aqueous solution was also observed from the computational modelling using Conductor-like Screening Model for Real Solvent (COSMO-RS). According to this model, there are three different GVT-0 species exist in aqueous solution at different pH: (1) The protonated form that exist as major species at pH 2, (2) neutral GVT-0 exist as main component at pH 4 and 6, and (3) the deprotonated form presents as primary species at pH 8. The equilibrium between the protonated – neutral – deprotonated of GVT-0 species responsible for their solubility in the aqueous solution in different studied pH condition. The solubility results of this study could be useful the formulation and development of GVT-0.
KW - COSMO-RS
KW - Curcumin
KW - Gamavuton-0
KW - Ion speciation
KW - Solubility
UR - http://www.scopus.com/inward/record.url?scp=85074322216&partnerID=8YFLogxK
U2 - 10.1016/j.molliq.2019.111845
DO - 10.1016/j.molliq.2019.111845
M3 - Article
AN - SCOPUS:85074322216
SN - 0167-7322
VL - 296
JO - Journal of Molecular Liquids
JF - Journal of Molecular Liquids
M1 - 111845
ER -