The antioxidative properties of the aporphines boldine, glaucine and apomorphine, and of the benzyltetrahydroisoquinolines (+/-)-coclaurine and (+/-)-norarmepavine were compared in the brain homogenate autoxidation model. The IC50 values found lay in the 16-20 microM range for the aporphines and were 131.7 microM, and 79.3 microM for coclaurine and norarmepavine, respectively. These results ind...

The concept or notion of virulence factor-activity relationships (VFAR) is an approach for identifying an analogous process to the use of qualitative structure-activity relationships (QSAR) for identifying new microbial contaminants. In QSAR, it is hypothesized that, for new chemical contaminants, their potential acute or chronic toxicity may be reasonably estimated on the basis of structural r...

In preliminary experiments, the compound 2-amino-5-(2-sulfamoylphenyl)-1,3,4-thiadiazole (G413) was shown to possess high activity against DNA viruses (herpes simplex viruses 1 and 2 and adenovirus 17) and RNA viruses (poliovirus 1, echovirus 2, and coxsackievirus B4). Experiments on the replicative cycle of poliovirus 1 and production of infectious RNA viruses demonstrate that this compound pr...

Psychrophilic, mesophilic, and thermophilic alpha-amylases have been studied as regards their conformational stability, heat inactivation, irreversible unfolding, activation parameters of the reaction, properties of the enzyme in complex with a transition state analog, and structural permeability. These data allowed us to propose an energy landscape for a family of extremophilic enzymes based o...

Antimicrobial peptides (AMPs) are membraneactive peptides that serve as promising therapeutic alternatives to antibiotics. Due to their diverse sequences, AMPs are active against a variety of microbes including bacteria, fungi, viruses, and cancer cells. Here, we present the use of machine learning techniques to classify antifungal AMPs from antibacterial AMPs using sequence-derived physico-che...

Cannabidiol (CBD) exhibits anticonvulsant activity in experimental animals and in man. As part of a structureactivity study, analogs were prepared wherein the terpene unit, the aryl unit, and/or the side chain were modified. Thus, several pinenyl and carenyl derivatives, aryl ethers and acetates, and a variety of 1",1"-dialkylhexyl and 1",1"dialkylheptyl analogs were synthesized. The compounds ...

tected with a drying tube. A solution of phosgene (55 ml, 12.5% in benzene) was then added with vigorous stirring. The reaction was cooled for an additional 10 min and was then kept at room temperature for 1 hr. The reaction mixture was cooled again, treated with 100-ml portions of 1 N HCl until free of amine, and then rinsed successively with 8% NaHCOs and water, dried, and evaporated, giving ...

Carbohydrate-based surfactants (CBS) are, today, among the most important classes of amphiphilic compounds (Dembintsky, 2004; Queneau et al, 2008; Ruiz, 2009). Their structure is the result of the saccharide and lipid combination, naturally biosynthesized within living cells, or synthetically prepared by sequential reactions using carbohydrate and fatty materials, through one or several bonds. ...

The intact diphtheria toxin molecule, a single polypeptide chain of about 62,000 daltons, has no enzymic activity. However, the transfer in uifro of ADP-ribose from NAD to aminoacyltrensferase II can be catalyzed by any of several fragments of toxin. The smallest active fragment (A, 24,000 daltons) is normally connected to the remainder of the molecule (B, 38,000 daltons) by a peptide bond and ...

Predicting the log of the partition coefficient P is a long-standing benchmark problem in Quantitative Structure-Activity Relationships (QSAR). In this paper we show that a relatively simple molecular representation (using 14 variables) can be combined with leading edge machine learning algorithms to predict logP on new compounds more accurately than existing benchmark algorithms which use comp...