How to improve antifungal bioactivity: POM and DFT study of some chiral amides derivatives of diacetyl-L-tartaric acid and amines

A computational Petra/Osiris/Molinspiration and Density Functional Theory based model has been developed for the identification of physic–chemical parameters governing the bioactivity of chiral amides derivatives of diacetyl-L-tartaric acid and aromatic amines 4–9 containing combined antifungal pharmacophore sites. The six compounds 4–9 analyzed here were previously experimentally and now virtually screened for their antibacterial/antifungal activity. The highest antifungal activity was obtained for compound 6, which exhibited excellent % inhibition, comparable to Terbinafine. Compound 5, represents increased activity as compared to its isomer 6. The increase of bioactivity from 5 to 6 could be attributed to the existence of pi-charge transfer from para-Bromo-phenyl to its amid group (CO^δ?--NH^δ+), which plays a crucial template role in the organization of antifungal O,O-phramacophore sites. Moreover, it is cheap, has fewer side effects, and its possible inclusions in selective fungal/viral media such as Fusarium, HIV, and Hepatitis B/C have to be questioned.     

Up–down representations and ergodic theory in nilpotent Lie groups

Let G be a connected and simply connected nilpotent Lie group and A a closed connected subgroup of G. Let Γ be a discrete cocompact subgroup of G. In the first part of this paper we give the direct integral decomposition of the up–down representation . As a consequence, we establish a necessary and sufficient condition for A to act ergodically on G/Γ in the case when Γ is a lattice subgroup of G and A is a one-parameter subgroup of G.     

Densities and volumetric properties of (N-(2-hydroxyethyl)morpholine + ethanol, + 1-propanol, + 2-propanol, + 1-butanol,and + 2-butanol) at (293.15, 298.15, 303.15, 313.15, and 323.15) K

Densities of binary mixtures of N-(2-hydroxyethyl)morpholine with ethanol, 1-propanol, 2-propanol, 1-butanol, and 2-butanol were measured over the entire composition range at temperatures from (293.15 to 323.15) K and atmospheric pressure using a vibrating-tube densimeter. The excess molar volumes, V^E were calculated from density data and fitted to the Redlich–Kister polynomial equation. Apparent molar volumes, partial molar volume at infinite dilution and the thermal expansion coefficient of the mixtures were also calculated. The V^E values were found to be negative over the entire composition range and at all temperatures studied and become less negative with increasing carbon chain length of the alkanols.     

CFD investigation on mixing in a rapidly mixed tubular flame burner

Computational fluid dynamics is used to simulate a mixing process in a rapidly mixed tubular flame burner (RTFB). The effect of several parameters such as the swirl number (S), the velocity ratio (α) and the injector arrangements (N₁ and N₂) is investigated. The mixing process is identified for a variation of the swirl number (from 0.23 to 5.44) via the Lagrangian discrete phase model. The validation of the numerical results is performed by confronting the predicted particle trajectory, the tangential velocity and the mixing layer thickness results to the experimental data. By means of the validated model, a mathematical correlation between the mixing coefficient and the different geometric parameters characterizing the RTFB is established, enabling the prediction of the mixing time for any RTFB design.     

Ring‐Opening Polymerisation of ϵ‐Caprolactone with Monosaccharides as Transfer Agents. A Novel Route to Functionalised Nanoparticles

Functionalised polycaprolactones have been obtained by anionic coordinated ring‐opening polymerisation with Al(OiPr)₃ as the initiator in the presence of monosaccharides as transfer agents. ¹H and ¹³C NMR spectroscopy, as well as MALDI‐TOF mass spectrometry clearly show the functionalisation of the polycaprolactone chains. Protected monosaccharides bearing primary hydroxyl groups are suited best to get well‐controlled polymer chains. Polycaprolactones functionalised with galactopyranose end groups have been used for the preparation of nanoparticles according to the emulsification‐diffusion procedure. Nanospheres and nanocapsules with diameters around 0.50 μm could be obtained.     

Heterocyclic synthesis with 4‐hydrazinopyridothienopyrimidines: Synthesis of pyridothienotriazolopyrimidines and heterocyclylpyridothienopyrimidines with biological interest

Synthesis of the new 4‐hydrazinopyrido[3′,2′:4,5]thieno[3,2‐d]pyrimidines 7a,b was reported. Their reactivity toward a variety of carbon electrophiles and active methylene reagents was studied to give pyridothienotraizolopyrimidines as well as other substituted phthalazinyl‐ and pyrazolyl‐pyridothienopyrimidine derivatives. The antimicrobial activity of some newly synthesized compounds was evaluated. © 2005 Wiley Periodicals, Inc. 16:298–307, 2005; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20126     

Synthesis and antimicrobial evaluation of some 1,2,4‐triazole, 1,3,4‐oxa(thia)diazole,and 1,2,4‐triazolo[3,4‐b]‐1,3,4‐thiadiazine derivatives

3‐Methyl‐2‐benzofurancarboxylic acid hydrazide ( 2 ) reacts with carbon disulfide and pota‐ ssium hydroxide to give the corresponding potassium carbodithioate salt 3 . Treatment of the latter salt with hydrochloric acid, hydrazine hydrate, and with phen‐ acyl bromide afforded the corresponding 1,3,4‐oxadia‐ zole‐5‐thione 4 , 4‐amino‐1,2,4‐triazole‐5‐thione 5 , and thiazolidine‐2‐thione 9 derivatives, respectively. The reaction of either 1,3,4‐oxadiazole‐5‐thione 4 or 4‐amino‐1,2,4‐triazole‐5‐thione 5 with phenacyl bromide resulted in the formation of 1,2,4‐triazolo[3, 4‐b]‐1,3,4‐thiadiazine derivative 8 . Treatment of compounds 3 or 4 with hydrazonoyl halides 10a–d furn‐ ished the same 1,3,4‐thiadiazol‐2‐ylidene derivatives 11a–d . The 7‐arylhydrazono‐1,2,4‐triazolo[3,4‐ b ]‐1, 3,4‐thiadiazine derivatives 12a–d were obtained either by treatment of 4‐amino‐1,2,4‐triazole‐5‐thione 5 with hydrazonoyl halides 10a–d or by coupling of the 1,2,4‐triazolo[3,4‐b]‐1,3,4‐thiadiazine derivative 8 with diazonium salts. © 2005 Wiley Periodicals, Inc. Heteroatom Chem 16:621–627, 2005; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/hc.20162     

Utility of a 2‐aminothiophene‐3‐carboxamide in the synthesis of thienopyridines and thienopyrimidines

2‐Amino‐4,5,6,7‐tetrahydrobenzo[b]‐ thiophene‐3‐carboxamide ( 1 ) was prepared according to Gewald procedure. Its reactivity toward a variety of chemical reagents was studied to give thienopyridines and ‐pyrimidines. © 2003 Wiley Periodicals, Inc. Heteroatom Chem 14:459–467, 2003; Published online in Wiley InterScience (www.interscience.wiley.com). DOI 10.1002/hc.10179     

Time-Dependent Action in φ6 Potential

The false vacuum decay in field theory from a coherently oscillating initial state is studied for φ⁶ potential. An oscillating bubble solution is obtained. The instantaneous bubble nucleation rate is calculated.