This initial test was performed to estimate drug uptakes in a common MOF (MOF-5) and a calcium adipic acid MOF, GWMOF-8 (CCDC: PARHEW). GWMOF-8 has the largest pore among calcium MOFs in CoRE database. However, it is not able to load RFP due to its 3D pore structure.
An initial screening of ~80 MOFs were performed using MOFs in CoRE database. MOFs with Ca, Na, Mg, Sr, and K metal centers, void fraction bigger than 0.3, and largest pore bigger than 6 Å were selected. Overall DMOG, PZA, and NIZ uptakes were generally quite high followed by ETB and RFP. Around 65 of the MOFs weren’t able to uptake any RFP since its a relatively large molecule.
Drug uptakes have been calculated at 298 K for ZIF-8 using RASPA to estimate maximum drug uptake capacity:
Initially 100 conformers for DMOG have been generated using CSD Python API. Then RASPA .def files and simulation input files were generated using the command line interface given in this repository. Below, 50 of these conformers are shown:
DMOG uptakes in IRMOF-1 and RUFMUA were calculated for all these conformers: