In silico binding analysis of human CD40 ligand mimetic molecule, 3-(dimethylamino)-1-phenyl-1-propanone hydrochloride (3-DPH), with CD40 receptor molecules of various mammalian species

Aim: To investigate the binding of human CD40 ligand (CD40L) mimetic molecule, 3-(dimethylamino)-1-phenyl-1-propanone hydrochloride (3-DPH), with CD40 receptor (CD40R) molecules of Homo sapiens, Cavia porcellus, Cricetulus griseus, Macaca mulatta, Mus musculus, Oryctolagus cuniculus, Papio anubis and Rattus norvegicus species using bioinformatics tool. Methodology: Three-dimensional structures of CD40Rs and CD40Ls for various mammalian species were generated using the published crystal structure of human CD40 receptor-ligand complex by homology modelling using SWISS-MODEL tool. Furthermore, human CD40L mimetic molecule, 3-DPH was docked against the generated CD40R of various mammalian species using AUTODOCK 4.2. Results: Docking studies revealed that documented HIS78 and GLN79 residues of human CD40R were the key interaction residues, which interacted with human CD40L and 3-DPH. The CD40Rs of H. sapiens, C. porcellus, C. griseus, M. mulatta, M. musculus, O. cuniculus, P. anubis, and R. norvegicus bind with 3-DPH with a binding energy -4.67, -5.22, -5.19, -4.62, -4.85, -4.63, -4.51, and -4.86 kcal/mol, respectively. Interpretation: Molecular docking studies provide crucial insight into the binding affinity and interaction of 3-DPH at the active site of CD40R of the respective mammalian species. O. cuniculus and M. musculus species were found to be appropriate animal models for further evaluation of the therapeutic effect of human CD40L mimetic molecule Key words: 3-DPH, Animal model, CD40R, CD40L, Homo sapeins, Molecular docking

Comparison of 3% saline and 0.9% normal saline nebulization as diluent in children with bronchiolitis

Objective: To compare the outcome in terms of mean time to disappearance of cough, wheezing, crackles and length of hospital stay in patients treated with sodium chloride 3% with sodium chloride 0.9% as nebulisation diluent in children for suffering from bronchiolitis. Methods: The prospective study was conducted at the Department of Paediatric Medicine Sheikh Zayed Hospital, Lahore, Pakistan, from November 2014 to April 2015, and comprised children aged between 6 weeks and 24 months having bronchiolitis. Group A received 3% sodium chloride and Group B received 0.9% of the same solution. Duration of cough, wheezing, crackles and duration of stay at hospital were compared between the groups. Data was analysed using SPSS 17. Results: Of the 100 patients, there were 50(50%) in Group A with a mean age of 7.17±4.46, and as many in Group B with a mean age of 6.6±3.74. Overall, there were 55(55%) boys and 45(45%) girls. Mean cough and wheezing remission time as well as length of hospital stay was significantly different between the groups (p<0.05). Conclusion: In children having bronchiolitis, 3% saline as nebuliser solution was found to be more effective than 0.9% saline solution. Key Words: 3% saline solution, Bronchiolitis, Wheezing, Crepitations, Hospital stay.

Intramolecular amidation — An efficient synthesis of 3-aryl-2-quinolinones

To reveal the scope of the syntheses of 3-aryl-2-quinolinones from 2-nitro-α-phenylcinnamic acids, the isomerization of (E)-2-amino-α-phenylcinnamic acids was studied. The results showed that (E)-2-amino-α-phenylcinnamic acids were isomerized to its (Z)-forms under sunlight in organic solvents. The reaction temperature and the functional groups at both phenyl rings have no effect on the isomerization of (E)-2-amino-α-phenylcinnamic acids and the following intramolecular spontaneous amidation of (Z)-2-amino-α-phenylcinnamic acids. Various 3-aryl-2-quinolinones prepared in high total yields indicated that the syntheses of 3-aryl-2-quinolinones from Perkin condensation products 2-nitro-α-phenylcinnamic acids via reduction, sunlight-induced isomerization of (E)-2-amino-α-phenylcinnamic acids, and the following intramolecular amidation is an efficient procedure. Key words: 3-aryl-2-quinolinones, isomerization, amidation.

Regioselectivity in SNH reactions of some 3-nitro-1,5-naphthyridines with chloromethyl phenyl sulfone

3-Nitro-1,5-naphthyridine and its 2-substituted derivatives react with the carbanion of chloromethyl phenyl sulfone to give hydrogen-substitution products at position 4 in high yield. The intermediacy of 4-(phenylsulfonyl)chloromethyl σ adducts of 2-R-3-nitro-1,5-naphthyridines (R = H, D, Cl, OC2H5, NHCH3, OH) was established by 1H NMR spectroscopy. A convenient synthesis of 2-N-methylamino-3-nitro-1,5-naphthyridine is reported. Key words: 3-nitro-1,5-naphthyridines, anionic (phenylsulfonyl)chloromethyl σ adducts, vicarious nucleophilic substitution.

Como aprimorar o formato de um artigo científico

Os artigos continuam sendo a principal maneira de divulgação científica nos meios especializados. Tem sido observado que muitos dos artigos submetidos à Horticultura Brasileira seguem as normas para publicação, mas apresentam problemas em seu formato. Os problemas mais comuns são sua extensão (muito longos ou curtos), título inadequado, resumo e "abstract" diferentes em tamanho e conteúdo, falta de uma proporção entre as divisões do artigo e excesso de tabelas e figuras ou com tamanho inadequado. Para determinar-se o artigo "ideal" em termos de tamanho e formato foi realizado um levantamento em dez artigos publicados na Horticultura Brasileira, Fitopatologia Brasileira, HortScience e Plant Disease de 2000 e 2001. Como resultado, obteve-se as seguintes médias: título, 14 palavras; número de autores, 4; número de instituições dos autores, 2; número de palavras-chave, 3; número de key-words, 3; resumo, 200 palavras; abstract, 202; introdução, 470 palavras; material e métodos, 640 palavras; resultados e discussão, 890 palavras; número de artigos citados, 24; número de tabelas e figuras, 2-3; número de páginas impressas, 5. Esta proporção pode servir como um guia e um modelo em relação ao tamanho e formato do artigo. A apresentação adequada de um artigo, aliada ao seu conteúdo e qualidade científica, podem acelerar sua tramitação e publicação, além de agradar aos leitores.

Preparation, spectroscopic properties, and ion chemistry of 3-diazo-1,1,1-trifluoro-2-propanone

The title compound (1) is prepared in satisfactory yield by reacting CH2N2 with trifluoroacetic anhydride in Et2O; the d-analog was obtained by exchange with D2O. 1H, 13C, 15N, 17O, and 19F NMR spectra of 1 were studied, as well as its IR spectrum. A single isomer is present corresponding to the more stable Z configuration. The structural assignment was made on the basis of quantum mechanical calculations, which revealed that the Z form is some 13.4 kJ mol−1 more stable than the E form and the activation energy for the E → Z transition is 64.2 kJ mol−1. Mass spectra under different experimental conditions were recorded and breakdown pathways of the parent ion of 1 charted. Key words: 3-diazo-1,1,1-trifluoro-2-propanone; 3-d-3-diazo-1,1,1-trifluoro-2-propanone; structure; 1H, 13C, 15N, 17O, and 19F NMR; EI-MS.

Évidence en faveur de la présence du 3-diméthylsulfoniopropionate chez une large gamme d'Angiospermes

3-Dimethylsulfoniopropionate (DMSP) is an osmoprotectant compound that serves as the biogenic precursor of dimethyl sulfide (DMS), an important atmospheric sulfur gas. DMSP is known to be accumulated by many marine algae but has been little studied in higher plants; it has previously been identified in only four angiosperm genera (one genus from the Asteraceae and three from the Poaceae), at levels of about 5 to 30 μmol g−1 fresh weight. Leaves of 177 species of angiosperms representing 90 families from 55 orders were screened for DMSP. An indirect assay was used in which DMSP treated with a cold NaOH solution released acrylic acid and DMS, the latter being analyzed by gas chromatography. The detection limit was 0.01 μmol g−1 fresh weight. Twenty-nine species (from 22 families and 22 orders) had detectable levels of DMSP, all fairly low (≤ 1 μmol g−1 fresh weight). In vivo radiotracer labeling results indicated that species from the Asteraceae, Poaceae, and Rosaceae containing DMSP synthesize it from methionine via S-methylmethionine, and that this pathway may be present at a low level in species of Asteraceae that do not accumulate detectable amounts of DMSP. Taken together, these data imply that the capacity for DMSP production is widespread among Angiosperms. Key words: 3-dimethylsulfonioproprionate, S-methylmethionine, dimethyl sulfide.

Mineralization of 3-phenoxybenzoate by a two-membered bacterial co-culture

3-Phenoxybenzoic acid is an intermediate in the degradation of several pyrethroid insecticides in soil. Two pseudomonads were isolated together on vitamin-supplemented nutrient agar from 3-phenoxybenzoate enrichment of an agricultural soil. One isolate, designated 13b, grew on 3-phenoxybenzoate in mineral salts medium producing stoichiometric amounts of phenol. It degraded 3-[phenoxy-14C(U)]phenoxybenzoate to [14C(U)]phenol and did not assimilate any 14C from this molecule. It metabolized [carboxyl-14C]3-phenoxybenzoate but not [14C(U)]phenol. It also produced 4-chlorophenol and p-cresol from 3-(4-chlorophenoxy)benzoate and 3-(4-methylphenoxy)benzoate, respectively. This indicated that isolate 13b transformed the benzoate but not the phenoxy moiety of 3-phenoxybenzoate. The second isolate, designated 13a, did not metabolize 3-phenoxybenzoate but grew on and mineralized phenol. Incubation of 3-phenoxybenzoate with isolates 13a and 13b together resulted in the degradation of both aromatic nuclei. Key words: 3-phenoxybenzoate, bacterial degradation, mineralization, pyrethroid.