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, Amir Musadad Miftah and Abdul Mutali
Bandung Institute of Technology, Indonesia
: J Diagn Tech Biomed Anal
Abstract
M olecular modeling has been carried out G3 PAMAM dendrimer conjugated Holmium (III)-penta acetic acid diethylenetriamin (DTPA) and folic acid in vacuum and aqueous conditions at 25°C and 37°C by using the program ChemBio 3D 12.0. These compounds are expected to be used as MRI contrast compounds that specific for diagnostic cancer cells and also serve as a cancer therapy. 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. Molecular dynamics simulation results 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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