پديدآورندگان :
Zeinab Hosseini Seyedeh zhosseini81@yahoo.com Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran; Fax: +98 511 8438032 ; Tel.: +98 511 8432022 ; E-mail: , Bozorgmehr Mohammad Reza bozorgmehr@mshdiau.ac.ir Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran; Fax: +98 511 8438032; Tel.: +98 511 8432022 ;E-mail: , Masrurnia Mahbubeh mah.masrour@gmail.com Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran; Fax: +98 511 8438032; Tel.: +98 511 8432022 ;E-mail: , Beyramabadi Safar Ali bozorgmehr@mshdiau.ac.ir Department of Chemistry, Faculty of Science, Mashhad Branch, Islamic Azad University, Mashhad, Iran ;Fax: +98 511 8438032; Tel.: +98 511 8432022 ; E-mail:
كليدواژه :
Molecular Dynamics , Co , Solvent Effects , Supercritical Carbon Dioxide
چكيده فارسي :
The density of studied systems was calculated at different temperatures and pressures and relative error values were obtained. The results show good agreement with experimental data. Using the molecular dynamics simulation, the effect of methanol, ethanol and propanol solvents on the interaction of CO2 with methimazole, propranolol and phenazopyridine was studied under subcritical and supercritical conditions. For this purpose, the charmm27 all-atom field and the Gromacs software were employed. The radial distribution function of various atoms of drugs and carbon and oxygen of carbon dioxide was calculated. The results revealed that methanol altered the aggregation of CO2 around phenazopyridine in supercritical conditions and increased aggregation, while for methimazole and propranolol, propanol co-solvent was more effective than other two alcohols on the aggregation of CO2 around the drug. In addition, the aggregation of solvents around phenazopyridine occures more than two other drugs. The analysis of weak interactions was performed based on Local Orbital Localization and it was determined that hydrogen interactions and steric effects of the drug ring and cage structures of CO2 play a greater role than the Van der Waals interaction.
