Docking and Molecular Dynamic of Microalgae Compounds as Potential Inhibitors of Beta-Lactamase.

Bacterial resistance is responsible for a wide variety of health problems, both in children and adults. The persistence of symptoms and infections are mainly treated with β-lactam antibiotics. The increasing resistance to those antibiotics by bacterial pathogens generated the emergence of extended-spectrum β-lactamases (ESBLs), an actual public health problem.

Searching Hit Potential Antimicrobials in Natural Compounds Space against Biofilm Formation.

Biofilms are communities of microorganisms that can colonize biotic and abiotic surfaces and thus play a significant role in the persistence of bacterial infection and resistance to antimicrobial. About 65% and 80% of microbial and chronic infections are associated with biofilm formation, respectively. The increase in infections by multi-resistant bacteria instigates the need for the discovery of novel natural-based drugs that act as inhibitory molecules.

Vibrationally induced dissociation of sulfuric acid (H2SO4).

One of the important reactive steps in Earth's atmosphere is the decomposition of H(2)SO(4) to H(2)O and SO(3). However, because the UV spectrum of H(2)SO(4) was not found up to 140 nm, alternative mechanisms, including vibrationally induced dissociation, were proposed. Using adiabatic reactive molecular dynamics (ARMD) simulations with validated force fields for the product and educt channels, it is shown through explicit atomistic simulation that by exciting the ν(9) (OH-stretching-) mode, photodissociation can occur on the picosecond time scale.

Molecular orbital differentiation of agonist and antagonist activity in the GlycineB-iGluR-NMDA receptor.

We present various molecular electronic descriptors of agonists and antagonists for Glycine(B)-iGluR-NMDA receptor with a view to identify computational measures that help differentiate between these two classes of biologically active compounds. We use as reference the glycine site in the NR1 subunit of the NMDA receptor (Glycine(B)-iGluR-NMDA). Glycine(B)-iGluR-NMDA receptor is important in learning and memory, and it is involved in various neurodegenerative diseases such as Alzheimer, Parkinson, and Huntington as well as in neuropathies such as schizophrenia and depression.