(376al) Metal Organic Frameworks As Cargos for the Delivery of an Anti-Cancer Drug, Curcumin

Cancer is one of the leading causes of morbidity and mortality around the globe. Curcumin is an anti-cancer drug, which can be found in turmeric. It has been used in several preclinical and clinical studies with the goal of preventing and treating a great variety of different cancers. However, its very low solubility in water (estimated to be 3 ×10-8 μM) and chemical instability under alkaline conditions results in its poor bioavailability. Here we have used metal-organic frameworks (MOFs) as potential carrier to improve curcumin’s solubility, chemical stability, bioavailability, and therapeutic efficacy. We have performed grand canonical Monte Carlo (GCMC) simulations of curcumin absorption in selected MOFs at 300 K and 1 atm. Charges on MOF and Curcumin were calculated by using Eqeq and DDEC methods, respectively. GCMC simulations were performed for 3 x 107 steps and were analyzed to estimate the drug adsorption capacity for different MOFs. Results from our study can be useful in developing next generation drug delivery carriers for curcumin and similar drug molecules.