This paper describes a new and simple method to determine the molecular weight of proteins in dilute solution, with an error smaller than ∼10%, by using the experimental data of a single small‐angle X‐ray scattering (SAXS) curve measured on a relative scale. This procedure does not require the measurement of SAXS intensity on an absolute scale and does not involve a comparison with another SAXS curve determined from a known standard protein. The proposed procedure can be applied to monodisperse systems of proteins in dilute solution, either in monomeric or multimeric state, and it has been successfully tested on SAXS data experimentally determined for proteins with known molecular weights. It is shown here that the molecular weights determined by this procedure deviate from the known values by less than 10% in each case and the average error for the test set of 21 proteins was 5.3%. Importantly, this method allows for an unambiguous determination of the multimeric state of proteins with known molecular weights.
O presente trabalho descreve as atividades antibacterianas e antifúngicas de diversas chalconas obtidas diretamente através da condensação aldólica tipo Claisen-Schmidt das quais se determinou a concentração inibitória mínima frente a diferentes microrganismos (bactérias Gram-positivas e Gram-negativas e fungos). Estruturas no estado sólido cristalino de sete chalconas foram determinadas por análise de difração de raios X (XRD). Estudos quimiométricos foram realizados com intuito de identificar uma potencial relação entre estrutura e atividade.The present work describes the antibacterial and antifungal activities of several chalcones obtained by a straight Claisen-Schmidt aldol condensation determined by the minimal inhibitory concentration against different microorganisms (Gram-positive and Gram-negative bacteria and fungi). Solid state crystal structures of seven chalcones were determined by X-ray diffraction (XRD) analysis. Chemometric studies were carried out in order to identify a potential structureactivity relationship.
Low quality of life and life-threatening conditions often demand pharmacological screening of lead compounds. A spectrum of pharmacological activities has been attributed to pyrazole analogs. The substitution, replacement, or removal of functional groups on a pyrazole ring appears consistent with diverse molecular interactions, efficacy, and potency of these analogs. This mini-review explores cytotoxic, cytoprotective, antinociceptive, anti-inflammatory, and antidepressant activities of some pyrazole analogs to advance structure-related pharmacological profiles and rational design of new analogs. Numerous interactions of these derivatives at their targets could impact future research considerations and prospects while offering opportunities for optimizing therapeutic activity with fewer adverse effects.
this work, we propose the synthesis of a novel bromine chalcone
(BRC) that has been crystallized by the slow evaporation technique.
The second-order molecular optical scattering and two-photon absorption(2PA)
spectrum of the BRC molecule dissolved in dimethyl sulfoxide (DMSO)
were evaluated by using hyper-Rayleigh scattering and the femtosecond
tunable Z-scan techniques. The first-order hyperpolarizability
of BRC dissolved in DMSO was estimated by using a simplified two-level
model, in which one- and two-photon absorption parameters were used
as input information to the model. The BRC crystal was characterized
from single-crystal X-ray diffraction (XRD) and spectroscopy analyzes.
Also, the thermogravimetric analyses and the fluorescence spectra
were obtained. In addition, an ab initio calculation
method, which includes the Møller–Plesset perturbation
theory (MP2) and the density functional theory (DFT) at the CAM-B3LYP
level, was used to estimate the crystal linear refractive index and
the third-order electric susceptibility. Also, the average first hyperpolarizability
of BRC molecules dissolved in DMSO was calculated and compared with
the experimental results. The obtained values are good and qualify
the BRC crystal as a potential candidate for application in nonlinear
Several natural compounds have been identified for the treatment of leishmaniasis. Among them are some alkaloids, chalcones, lactones, tetralones, and saponins. The new compound reported here, 7-geranyloxycoumarin, called aurapten, belongs to the chemical class of the coumarins and has a molecular weight of 298.37. The compund was extracted from the Rutaceae species Esenbeckia febrifuga and was purified from a hexane extract starting from 407.7 g of dried leaves and followed by four silica gel chromatographic fractionation steps using different solvents as the mobile phase. The resulting compound (47 mg) of shows significant growth inhibition with an LD 50 of 30 µM against the tropical parasite Leishmania major, which causes severe clinical manifestations in humans and is endemic in the tropical and subtropical regions. In the present study, we investigated the atomic structure of aurapten in order to determine the existence of common structural motifs that might be related to other coumarins and potentially to other identified inhibitors of Leishmania growth and viability. This compound has a comparable inhibitory activity of other isolated molecules. The aurapten is a planar molecule constituted of an aromatic system with electron delocalization. A hydrophobic side chain consisting of ten carbon atoms with two double bonds and negative density has been identified and may be relevant for further compound synthesis.
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