Insecticidal action, repellency, and toxicity mechanism of the essential oil of Lippia turbinata against the stored product pest Rhipibruchus picturatus (F.).

The use of essential oils (EOs) in the development of alternative management methods for bruchid control under storage conditions aroused great interest because they have proven to be effective, less toxic, and less persistent in the ecosystem than synthetic pesticides. In this sense, leaves of Lippia turbinata (Griseb.) Moldenke EO were studied in the present work.

Liquids with High Compressibility.

Compressibility is a fundamental property of all materials. For fluids, that is, gases and liquids, compressibility forms the basis of technologies such as pneumatics and hydraulics and determines basic phenomena such as the propagation of sound and shock waves. In contrast to gases, liquids are almost incompressible.

Quantitative prediction of excited-state decay rates for radical anion photocatalysts.

We present a computational approach for predicting key properties of organic radical anions, including excited-state lifetimes and redox potentials. The approach shows good agreement with experimental data and has potential for screening to facilitate the rational design of photocatalysts.

1-Substituted Perylene Derivatives by Anionic Cyclodehydrogenation: Analysis of the Reaction Mechanism.

Perylene derivatives constitute a promising class of compounds with technological applications mainly due to their optoelectronic properties. One mechanism proposed to synthesize them, starting from binaphthyl derivatives, is anionic cyclodehydrogenation (under reductive conditions). However, the scope of this reaction is limited.

Insecticidal activity of the essential oil of Schinus areira against Rhipibruchus picturatus (F.) (Coleoptera: Bruchinae), and its inhibitory effects on acetylcholinesterase.

During the storage of Prosopis alba pods, substantial quantitative and qualitative losses were observed. One of the main factors is the seed beetle Rhipibruchus picturatus. A key strategy to develop new pest control management is the use of essential oils (EOs) due they are efficient, less toxic, and less persistent in the environment compared to synthetic pesticides.

Design, synthesis and evaluation of cholinesterase hybrid inhibitors using a natural steroidal alkaloid as precursor.

To date, Alzheimer's disease is the most alarming neurodegenerative disorder worldwide. This illness is multifactorial in nature and cholinesterase inhibitors have been the ones used in clinical treatments. In this context, many of these drugs selectively inhibit the acetylcholinesterase enzyme interacting in both the active site and the peripheric anionic site.

An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzyme.

Nowadays, the importance of computational methods in the design of therapeutic agents in a more efficient way is indisputable. Particularly, these methods have been important in the design of novel acetylcholinesterase enzyme inhibitors related to Alzheimer's disease. In this sense, in this report a computational model of linear prediction of acetylcholinesterase inhibitory activity of steroids and triterpenes is presented.

Clinanthus microstephium, an Amaryllidaceae Species with Cholinesterase Inhibitor Alkaloids: Structure-Activity Analysis of Haemanthamine Skeleton Derivatives.

Plants of the Amaryllidaceae family are well-known (not only) for their ornamental value but also for the alkaloids that they produce. In this report, the first phytochemical study of Clinanthus genus was carried out. The chemical composition of alkaloid fractions from Clinanthus microstephium was analyzed by GC/MS and NMR.

In search of the best DFT functional for dealing with organic anionic species.

Quantum chemical computational methods are thought to have problems in dealing with unstable organic anions. This work assesses the ability of different Density Functional Theory (DFT) functionals to reproduce the electron affinity and reduction potential of organic compounds. The performance of 23 DFT functionals was evaluated by computing the negative electron affinities (from 0 eV to -3.

Study of the interaction of Huperzia saururus Lycopodium alkaloids with the acetylcholinesterase enzyme.

In the present study, we describe and compare the binding modes of three Lycopodium alkaloids (sauroine, 6-hydroxylycopodine and sauroxine; isolated from Huperzia saururus) and huperzine A with the enzyme acetylcholinesterase. Refinement and rescoring of the docking poses (obtained with different programs) with an all atom force field helped to improve the quality of the protein-ligand complexes. Molecular dynamics simulations were performed to investigate the complexes and the alkaloid's binding modes.