This paper reports a molecular dynamics study of the structure of water around Li+, Na+, K+, Ca++, Ni++ and Cl- ions. Jorgensen's TIP4P potential is used for the water-water interaction, and new ab initio SCF potentials have been obtained for Ca++/H2O and Ni++/H2O using the recently developed gradient method. In most cases where experimental results are available the positions of the peaks associated with the coordination shells, the ion-water geometries, and the coordination numbers are in satisfactory agreement. However, we believe that more precise neutron measurements of the coordination number of Ni++ in dilute solution are needed. The main effects of high pressure on the structure of water around Cl- occur in the second coordination shell. High temperature and high pressure are found to have little effect on the structure around Ca++.

A molecular dynamics study of the structure of water around the ions Li+, Na+, K+, Ca++, Ni++ and Cl-

The halogenated salicylanilides are a large group of compounds developed mainly for their antiparasitic activity in animals. Several halogenated salicylanilides with potent antiparasitic activity have been synthesised of which only closantel, niclosamide, oxyclozanide, rafoxanide and resorantel are commercially available. Closantel and rafoxanide, which represent the most important drugs in the group, are used extensively for the control of Haemonchus spp. and Fasciola spp. infestations in sheep and cattle and Oestrus ovis in sheep in many parts of the world. Niclosamide is used extensively for its anticestodal activity in a wide range of animals. Antiparasitic activity of the halogenated salicylanilides has also been demonstrated against a large number of other internal parasites, in particular haematophagous helminths, and external parasites including ticks and mites, in a variety of animal species. Several cases of toxicity and mortality have been reported for closantel and rafoxanide in sheep and goats. Their unique pharmacokinetic behaviour appears to play an important role in the efficacy and safety of these compounds. The chemical and physical characteristics, mode of action, pharmacokinetics, antiparasitic activity and toxicity of the halogenated salicylanilides in animals are reviewed.

https://jsava.co.za/index.php/jsava/article/download/756/728

The pharmacology of halogenated salicylanilides and their anthelmintic use in animals.

http://www.esisresearch.org/Uploads/Documents/esis1998(synthesis_antimicrobial_activity_some_benzimidazole)eurjpharmsci.pdf

Synthesis and antimicrobial activity of some novel 2,5- and/or 6-substituted benzoxazole and benzimidazole derivatives

Inhibition of angiogenesis is a promising and clinically validated approach for limiting tumor growth and survival. The receptor tyrosine kinase Tie-2 is expressed almost exclusively in the vascular endothelium and is required for developmental angiogenesis and vessel maturation. However, the significance of Tie-2 signaling in tumor angiogenesis is not well understood. In order to evaluate the therapeutic utility of inhibiting Tie-2 signaling, we developed a series of potent and orally bioavailable small molecule Tie-2 kinase inhibitors with selectivity over other kinases, especially those that are believed to be important for tumor angiogenesis. Our earlier work provided pyridinyl pyrimidine 6 as a potent, nonselective Tie-2 inhibitor that was designed on the basis of X-ray cocrystal structures of KDR inhibitors 34 (triazine) and 35 (nicotinamide). Lead optimization resulted in pyridinyl triazine 63, which exhibited >30-fold selectivity over a panel of kinases, good oral exposure, and in vivo inhibition ...

Evolution of a Highly Selective and Potent 2-(Pyridin-2-yl)-1,3,5-triazine Tie-2 Kinase Inhibitor

The synthesis of a new series of 5- or 6-methyl-2-(2,4-disubstituted phenyl)benzoxazoles (4, 5) is described in order to determine their antimicrobial activities and feasible structure-activity relationships. The synthesized compounds were tested in vitro against three Gram-positive bacteria, three Gram-negative bacteria and the yeast Candida albicans, in comparison with several control drugs. Microbiological results exhibited that the synthesized compounds possess a broad spectrum of antibacterial activity against the tested microorganisms. The compounds 4b and 4c indicated some antibacterial activity against Staphylococcus aureus having a minimum inhibitory concentration (MIC) of 12.5 μg/ml. Moreover, the compound 5a revealed a significant antibacterial activity against the enterobacter Pseudomonas aeruginosa showing a MIC value of 25 μg/ml, i.e. more potent than the control drugs tetracycline and streptomycin. For the antimycotic activity against the yeast C. albicans, the derivative 4c was found to be more active than the other synthesized compounds with a MIC value of 12.5 μg/ml, but one-fold less potent than the control drugs oxiconazole and haloprogin.

Synthesis and microbiological activity of some novel 5- or 6-methyl-2-(2,4-disubstituted phenyl) benzoxazole derivatives

A number of 5-chloro-3'-nitro-4'-substituted salicylanilides (6--23) have been synthesized by treating 4',5-dichloro-3'-nitrosalicylanilide (5) with various sodium aryl oxides, alkoxides, or amines. These compounds have been tested against Hymenolepis nana infection in rats and have also been evaluated for their in vitro antimicrobial activity against various strains of bacteria and fungi. In the former test 17 was the most active cestodicidal agent showing activity at 30 mg/kg. In the antimicrobial screening, 22 inhibited the growth of all the bacteria and fungi used while 6 was active against the penicillin resistant Staphylococcus aureus at a minimum inhibitory concentration of 0.00609 microgram/mL.

Synthesis of 5-chloro-3'-nitro-4'-substituted salicylanilides, a new series of anthelmintic and antimicrobial agents.

It has been shown that 6-hydroxyflavone couples with diazo salts in the 5-position. 5-Benzeneazo-6-hydroxyflavone has been reduced to 5-amino-6-hydroxyflavone. Treatment of the latter with nitrous acid gave flavone-5-diazo-6-oxide, hydrolysis of which with boiling dilute sulphuric acid led to 5∶6-dihydroxyflavone.

Synthetical experiments in the chromone group

Synthesis of 2,5-disubstituted benzimidazoles as potential antihookworm and antimicrobial agents

A series of substituted 1-hydroxy-2-naphthanilides 4--14 has been synthesized by treating 1-hydroxy-2-naphthoic acids 2 with substituted anilines 3. The nitronaphthanilides, on reduction and subsequent treatment with thiophosgene, gave the corresponding substituted 2-naphthanilide isothiocyanates 30--33. Substitution of the chlorine of 8 by various cyclic amines gave 3'-nitro-4'-substituted 1-hydroxy-2-naphthanilides 15--21. Various 3-aryl-4-oxo-2,3-dihydro-1,3-naphthoxazine-2-thiones 34-43 and 3 aryl-2,4-dioxo-2,3-dihydro-1,3-naphthoxazines 44--51 have been prepared by reacting the corresonding naphthanilides with thiophosgene and ethyl chloroformate, respectively. All the compounds were tested for their cestodicidal activity against Hymenolepis nana infection in rats; 30 was found to be the most active compound of the series, showing 100% clearance of infection at a single oral dose of 7.5 mg/kg.

Synthesis of substituted 1-hydroxy-2-naphthanilides as potential cestodicidal agents.

1,3,8-Triazabicyclo[4.4.0]decan-2-ones and -thiones varying substituents at positions 3 and 8 have been synthesized. When tested in cotton rats for their antifilarial activity against Litomosoides carinii, some of the compounds showed moderate microfilaricidal activity.

Potential filaricides. 6. Synthesis of 3,8-disubstituted 1,3,8-triazabicyclo[4.4.0]decan-2-ones and -thiones

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