ÖZAmaç: Bu çalışma, herhangi bir çapraz-bağlama ajanı kullanmadan püskürterek kurutma tekniği ile ilaç salınımı için, kitosan-flurbiprofen mikro ve nano küreleri hazırlamayı amaçlamaktadır. Ayrıca moleküler modelleme kullanarak kitosan ve flurbiprofen arasındaki bağlanma geometrisini açıklamayı amaçlamaktadır. Gereç ve Yöntemler: Bu çalışmada, püskürterek kurutma tekniği kullanarak flurbiprofenin kitosan ile enkapsülasyonu yapıldı. Kullanılan kitosan, flurbiprofen ve elde edilen kürecikler fourier dönüşümlü kızılötesi spektroskopisi (FT-IR), termogravimetrik analiz (TGA), X-ray difraktometre ve taramalı elektron mikroskopisi (SEM) ile karakterize edildi. Mikro-nano küreciklerdeki ilaç miktarının belirlenmesi için ilaç tutunma verimi çalışıldı. İn vitro salınım çalışmaları pH 7.4 te simüle edilmiş biyolojik sıvı içerisinde gerçekleştirildi. Flurbiprofenin enkapsülasyon prosesi, kitosanın muhtemel bağlanma bölgelerini açıklamak için doking çalışmaları ile birleştirildi. Bulgular: FT-IR sonuçları kitosan ve flurbiprofen arasında H-bağ sisteminin oluştuğunu göstermektedir. Küresel şekilde CS-FP kürecikler SEM ile açıklandı. TGA analizi sonuçları flurbiprofen ve kitosanın termal kararlılıklarının enkapsülasyon sonrası azaldığını göstermektedir. Kürecikler simüle edilmiş biyolojik sıvıda in vitro olarak salınım çalışmaları için kullanılmıştır. Tüm bu analizler enkapsülasyonun %73.28 etki ile başarılı bir şekilde gerçekleştirildiğini göstermektedir. Moleküler modelleme çalışmaları bağlanma enerjisi -3.90 kcal/mol olarak kitosan OH grubu ile ilacın hidroksil (OH) grubu arasında H-bağ sisteminin oluşması ile CS-FP kararlı kompleks yapısının oluştuğunu göstermektedir. Bilgisayar hesaplamaları sonuçları FT-IR dan elde ettiğimiz spektroskopik sonuçları desteklemektedir. Sonuç: Bu çalışma püskürterek kurutma yöntemi ile çapraz-bağ ajanı kullanmadan mikro ve nano küreciklerin hazırlanabileceğini göstermiştir. İlaç salınım çalışması sonuçları, enkapsüle olmuş flurbiprofenin salınımının 48 saat içinde tamamlandığını göstermiştir. Doking analizi sonuçları kitosan ile yeni ilaç taşıyıcı sistemlerin tasarlanması için önerilebilir. Anahtar kelimeler: Biyobozunur, ilaç salınımı, moleküler modelleme, karakterizasyon Objectives: This study aimed to prepare chitosan-flurbiprofen micro-nano spheres as environmentally friendly for drug releasing by spray-drying method without any cross-linking agent. It was also aimed to reveal the favorable binding geometries of chitosan and flurbiprofen using molecular modeling. Materials and Methods: In this study, flurbiprofen was encapsulated with chitosan using spray-drying technique. The used chitosan, flurbiprofen and obtained spheres were characterized via fourier transmission infrared spectrometer (FT-IR), thermogravimetric analysis (TGA), X-ray diffractometer and scanning electron microscopy (SEM). Drug entrapment efficiency was carried out for determination of the drug amount in the micro-nano spheres. In vitro release studies of CS-FP spheres were also examined in the simulated biological fl...
The electron conformational and genetic algorithm methods (EC-GA) were integrated for the identification of the pharmacophore group and predicting the anti HIV-1 activity of tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepinone (TIBO) derivatives. To reveal the pharmacophore group, each conformation of all compounds was arranged by electron conformational matrices of congruity. Multiple comparisons of these matrices, within given tolerances for high active and low active TIBO derivatives, allow the identification of the pharmacophore group that refers to the electron conformational submatrix of activity. The effects of conformations, internal and external validation were investigated by four different models based on an ensemble of conformers and a single conformer, both with and without a test set. Model 1 using an ensemble of conformers for the training (39 compounds) and test sets (13 compounds), obtained by the optimum seven parameters, gave satisfactory results (R²(training) = 0.878, R²(test)= 0.910, q² = 0.840, q²(ext1) = 0.926 and q²(ext2) = 0.900).
In this study, the effect of polyurethane (PU) and carnauba wax (CW) on the mechanical and physicochemical properties of acrylonitrile butadiene nitrile rubber coating gloves was investigated. Thermal decomposition and morphological characterizations were carried out using Thermogravimetric analysis (TGA) and Scanning Electron Microscopy (SEM), respectively. Fourier-transform infrared spectroscopy (FTIR) analysis was done to determine the chemical interactions between NBR and PU in the polymer matrix. After the vulcanization of NBR, including PU and CW, thermal stability was increased. The spectrums of FTIR showed that carboxyl groups of NBR were linked to the PU to form stable complexes between polymeric chains via H-bonding. SEM images showed that because CW acted as a dispersant for the colloidal particles, the surface appeared smooth compared with the non-containing PU/CW samples. Tensile and tear strength and abrasion resistance tests were conducted using the specimens of vulcanized NBR including PU/CW under uniaxial loading. Test specimens were prepared using hydraulic mold according to EN 388 standards. Cross-head speeds were chosen as 100 mm min À1. The chemical and morphological changes due to PU/CW had no significant effects on the macromechanical responses of the tensile and tear strength. However, it was obviously determined that the abrasion resistance was enhanced by the increase in the amount of CW.
In this work, the EC-GA method, a hybrid 4D-QSAR approach that combines the electron conformational (EC) and genetic algorithm optimization (GA) methods, was applied in order to explain pharmacophore (Pha) and predict anti-HIV-1 activity by studying 115 compounds in the class of 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT) derivatives as non-nucleoside reverse transcriptase inhibitors (NNRTIs). The series of NNRTIs were partitioned into four training and test sets from which corresponding quantitative structure-activity relationship (QSAR) models were constructed. Analysis of the four QSAR models suggests that the three models generated from the training and test sets used in previous works yielded comparable results with those of previous studies. Model 4, the data set of which was partitioned randomly into two training and test sets with 11 descriptors, including electronical and geometrical parameters, showed good statistics both in the regression (r2(training) )= 0.867, r2test = 0.923) and cross-validation (q (2) = 0.811, q2(ext1) = 0.909, q2(ext2) = 0.909) for the training set of 80 compounds and the test set of 27 compounds. The prediction of the anti-HIV-1 activity of HEPT compounds by means of the EC-GA method allowed for a quantitatively consistent QSAR model. In addition, eight novel compounds never tested experimentally have been designed theoretically using model 4.
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