World Journal of
Pharmaceutical and Life Sciences

MOLECULE DYNAMICS STUDIES OF G3 PAMAM DENDRIMER CONJUGATED HO (III) DTPA-FOLIC ACID IN VACUUM AND AQUEOUS CONDITIONS AT 25 °C AND 37°C AS COMPOUND CONTRAST AGENT MAGNETIC RESONANCE IMAGING (MRI)

Danni Ramdhani*, Abdul Muthalib and Amir Musadad Miftah

ABSTRACT

Objective: Molecular modeling has been carried out G3 PAMAM dendrimer conjugated Holmium (III)-penta acetic acid diethylene triamin (DTPA) and folic acid in vacuum and aqueous conditions at 25 ° C and 37 ° C by using the program ChemBio 3D 12.0. This study aims to model the G3 PAMAM dendrimer molecules are conjugated with Holmium (III) CHX-A "-DTPA and folic acid, and study the stability of the model. These compound was expected to be used as MRI contrast compounds that specific for diagnostic cancer cells and also serve as a cancer therapy. Methods: Prior to molecular modeling and molecular dynamics studies, first performed Holmium parameterization for compounds that have not been found on the Chem 3D program. Parameterization, including bond lengths, bond angles, angles and force constants respectively. Further molecular modeling performed with the program chem draw and molecular dynamics calculations to see the value of the stability of the total energy and potential energy. Results: The results showed that molecular dynamics simulation obtained value of the potential energy and total energy of the compound conjugated PAMAM G3 Ho (III) DTPA and folic acid is more stable at 25 ° C in aqueous conditions.

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