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Metal Organic Frameworks (MOFs) has been one of the most emerging area of biomedical research. Although MOFs exhibited a wide range of interesting properties, still the drug loading mechanisms by these systems remained unclear. Herein, we have made an attempt to study the uptake capacities of Cu‐BTC and MIL‐100 (Fe) MOFs towards anti‐TB drug Rifampicin (Rif). This work is basically focused to study the effects of structural parameters of MOFs on the loading of the drug Rif. We have synthesized Cu‐BTC and MIL‐100 (Fe) by adopting a solvent free greener route using a kitchen grinder and thoroughly characterized by using Scanning Electron Microscopy, Powder X‐ray Diffraction, Fourier‐Transform Infrared Spectroscopy, N₂ adsorption isotherm, Thermo Gravimetric Analysis. In addition to that, we have also studied the cytotoxicity of MOFs as well as binding energy between Cu‐BTC and MIL‐100 (Fe …