The Triterpenes of Kageneckia oblonga

Three known triterpenes were isolated from leaf extracts of Kageneckia oblonga by conventional chromatographic methods: ursolic acid, benthamic acid and a third called Kc-III. The structure of Kc-III was determined by RMN spectroscopy, FT-IT and HR-MS. The compound was identified as fern-7-en-3β-ol (motiol), not previously reported in Kageneckia

Synthesis, characterization, spectroscopic properties and DFT study of a new pyridazinone family

Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as pesticide. In this context, we present the synthesis of new compounds: (E)-6-(3,4-dimethoxyphenyl)-3-(3-(3,4-dimethoxyphenyl)acryloyl)-1-(4-R-phenyl)- 5,6-dihydropyridazin-4(1H)-one (with R = -H(1), -Cl(2), -Br(3), -I(4) and -COOH(5)) that was carried out by reaction of (1E, 6E)-1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione with a substituted phenylamine with general formula p-R-C6H4-NH2 (R = -H (1), -Cl (2), -Br(3), -I(4) and -COOH(5)). This is the first synthesis report of a pyridazinone using as precursors a curcuminoid derivative and a diazonium salt formed in situ. All compounds were characterized by EA, FT-IR, UV-Vis, Emission,H-1- and(13)C-NMR spectroscopy and the crystalline and molecular structure of 4 was solved by X-rays diffraction method. DFT and TD-DFT quantum chemical calculations were also employed to characterize the compounds and provide a rational explanation to the spectroscopic properties. To assess the biological activity of the systems, we focused on pesticide tests on compound 2, which showed an inhibitory effect in plant growth of Agrostis tenuis Higland.Fondo Nacional de Ciencia y Tecnologia of Chile, FONDECYT 1171118 11140563 1161416 1120289 Ministerio de Economia y Competitividad of Spain ENE 2015-63969 SEV 2015-496 CONICYT-Programa de Cooperacion Internacional REDES15004

Experimental and DFT study of natural curcumin derived dyes as n-type sensitizers

In this paper, four different bio-inspired curcumin dyes were explored as n-type sensitizers in regenerative TiO2 based photoelectrochemical cells in order to rationalize their structure/performance relationships for solar energy conversion. To this end, photoelectrochemical measurements were combined with quantum chemical computations in order to adress curcumin binding mode to the semiconductor and the consequent effects on their electronic structure. In our conditions, it was found that the best conversion efficiency of the solar cell fabricated using 1,7-bis-[4-hydroxy-3-methoxy-phenyl]-1,6-heptadiene-3,5-dione (curcumin) was 1.0%

PSC-db: A Structured and Searchable 3D-Database for Plant Secondary Compounds

Plants synthesize a large number of natural products, many of which are bioactive and have practical values as well as commercial potential. To explore this vast structural diversity, we present PSC-db, a unique plant metabolite database aimed to categorize the diverse phytochemical space by providing 3D-structural information along with physicochemical and pharmaceutical properties of the most relevant natural products. PSC-db may be utilized, for example, in qualitative estimation of biological activities (Quantitative Structure-Activity Relationship, QSAR) or massive docking campaigns to identify new bioactive compounds, as well as potential binding sites in target proteins. PSC-db has been implemented using the open-source PostgreSQL database platform where all compounds with their complementary and calculated information (classification, redundant names, unique IDs, physicochemical properties, etc.) were hierarchically organized. The source organism for each compound, as well as its biological activities against protein targets, cell lines and different organism were also included. PSC-db is freely available for public use and is hosted at the Universidad de Talca