No abstract

Metal organic frameworks (MOFs) are promising materials for the controlled release of drugs. Molecular docking methods have been successfully applied to the fast screening of lead compounds starting from the threedimensional structure of proteins. We apply molecular docking calculations to MOFs as a fast approach to distinguish between good and poor drug candidates for incorporation. The approach can predict the binding behavior of different guest molecules in agreement to experimental measurements using X-ray powder diffraction, thermogravimetry-differential thermal analysis, and UV-vis spectroscopy techniques. It can also identify the overall binding mode of tested compounds and estimate binding affinity differences above the error of 2 kcal mol À1 or 8.4 kJ mol À1 associated with the empirical scoring function used in the calculations. This exploratory investigation indicates that the molecular docking technique may be useful in the fast screening of drug candidates for adsorption to coordination polymers for controlled drug delivery and/or environmental remediation.

No abstract

The elucidation of the action of doxorubicin (DOX) has been considered a challenge for cancer therapy. Using theoretical approaches, we investigated the structure and electronic properties of DOX as a function of pH, which we thought likely to be related to the influence of its tautomers. Regarding the relative stabilities among the tautomers, the results obtained from PM6 were the most similar to those obtained from DFT. The theoretical absorption spectrum for each tautomeric species simply showed a single absorption peak located around 400 nm, in contrast to the experimental absorption spectra in the literature that showed four absorption bands. The experimental evidence was properly explained by considering four tautomeric conformers of DOX. The spectroscopic study of the deprotonated tautomers also suggested the presence of four deprotonated tautomers at more basic pH values. The spectrum at pH 10.08 can be explained by the presence of protonated and deprotonated doxorubicin species.