VALIDASI PARAMETER MEDAN GAYA PROGRAM ChemBio3D 11.0 UNTUK DISAIN MOLEKULER SENYAWA KOMPLEKS RADIOFARMAKA 99mTc

Radiopharmaceutical 99mTc complex compunds are mostly used in the diagnosis of many organs function. By a chemical computation technique, a design of radiopharmaceutical 99mTc complex compounds can be performed either to study the structure and molecule stability or to predict the formation of a new compound. The chosen computation method for those needs is molecule mechanical method MM2 using Chembio3D 11.0 program.The presented study was aimed to examine the feasibility of force field of MM2 obtained from Chembio3D 11.0 program to allow the application of these force field data for molecular design, specifically of 99mTc labeled radiopharmaceutical compounds. The validation was subjected to the length of bond, binding angle, and torsion angle following minimization of the molecule models using MM2 method. Two technetium complex compounds were used as the models, i.e. [TcO2(PR3)2(py)2]+ and TcO2(PMe3)2(py)2]+, because the type of chemical bonds in 99mTc radiopharmaceuticals are mostly represented within. The resulting data were then compared to the data obtained from XRD reference data. It was found that the RMS values for [TcO2(PR3)2(py)2]+ were 0.24445, 4.638526 and 0.0943447 respectively for Δ the length of bond, Δ binding angle, and Δ torsion angle. The RMS values for TcO2(PMe3)2(py)2]+ were 1.63E-03, 4.922159 and 0.0943447 respectively for Δ the length of bond, Δ binding angle, and Δ torsion angle. The validation revealed that force field parameters of ChemBio3D program was feasible to be used for molecular design of 99mTc radiopharmaceutical complex compound.