Anthocyanidins under the effects of solvents water, ethanol, n-hexane, and methanol are interesting due to their suitability as natural dyes for photocatalytic applications. In this chapter, DFT and TDDFT methodologies are used to study their electronic structure. The results displayed include HOMO, LUMO, HOMO-LUMO gap, chemical properties, and reorganization energies for the ground states, and excited state data are also displayed. Malvidin in gas phase has lower gap energy. After addition of solvents, gap energy increases in all cases but malvidin with n-hexane presents narrower gap. Conceptual DFT results show that cyanidin and malvidin may have good charge transfer. Cyanidin presented lower electron reorganization energy (λe) using solvent water; however, ethanol and methanol had similar values. TDDFT is used to calculate excited states, and absorption data show wavelength main peak between 479.1 and 536.4 nm. UV-Vis absorption spectra were generated and solvent effects on each molecule is discussed. Anthocyanidins work well in the visible region with the stronger peak at the green region. These pigments are good options for photocatalysis application and cyanidin and malvidin, in this order, may be the best choices for dye sensitization applications.
Part of the book: Solvents, Ionic Liquids and Solvent Effects
The importance of studying the human papillomavirus (HPV) is because it is a disease that relies on 14 HPV types classified as carcinogenic high risk and that contributes to cervical cancers affecting approximately 527,600 women yearly and causing 265,387 deaths yearly, being the second mortality cause for women globally. In Mexico, 13.9% of demises are due to cervical uterine cancer (CUCA). The challenges for a vaccine that may prevent HPV occurrence are an active field for scientists with significant advances but still undergoing for a full cure to this disease. In this work, latest research trends to treat HPV are analyzed, and by means of molecular coupling analysis, a modeling and simulation process to predict interactions of leader molecules with the target for synthetic elaboration of a possible therapeutic treatment is developed. One of the main topics discussed in this chapter relates to new drug design for HPV treatment, which is related to the inhibitors of protein-protein interactions and in the protein drugs. Regarding HPV therapy development, a group of small molecules has been identified using high-performance sieving capable of interrupting HPV16 E1-E2 interaction, which helps avoid viral replication. Some of these compounds displayed nanomolar affinities and high specificity.
Part of the book: Viruses and Viral Infections in Developing Countries