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Research in Pharmaceutical Sciences، جلد ۱۱، شماره ۶، صفحات ۴۴۵-۴۵۳
عنوان فارسی
چکیده فارسی مقاله
کلیدواژه‌های فارسی مقاله
عنوان انگلیسی A quantitative structure-activity relationship (QSAR) study of some diaryl urea derivatives of B-RAF inhibitors
چکیده انگلیسی مقاله In the current study, both ligand-based molecular docking and receptor-based quantitative structure activity relationships (QSAR) modeling were performed on 35 diaryl urea derivative inhibitors of V600E B-RAF. In this QSAR study, a linear (multiple linear regressions) and a nonlinear (partial least squares least squares support vector machine (PLS-LS-SVM)) were used and compared. The predictive quality of the QSAR models was tested for an external set of 31 compounds, randomly chosen out of 35 compounds. The results revealed the more predictive ability of PLS-LS-SVM in analysis of compounds with urea structure. The selected descriptors indicated that size, degree of branching, aromaticity, and polarizability affected the inhibition activity of these inhibitors. Furthermore, molecular docking was carried out to study the binding mode of the compounds. Docking analysis indicated some essential H-bonding and orientations of the molecules in the active site. the solubility and dissolution rate of ABZ were increased 1.8-2.6 folds and 3-25 folds, respectively. Unexpectedly, SLS decreased the solubility index of drug powder even lower than the unprocessed drug which was attributed to drug-SLS ionic interaction as depicted from Fourier transform infrared spectroscopy. It was concluded that by applying the facile, one-step, industrially scalable technique and the use of small amounts of excipient (only 4% of the formulation), a great improvement (21 folds) in dissolution rate of ABZ was achieved. This finding may be used in the pharmaceutical industries for the formulation of therapeutically efficient dosage forms of class II and IV drugs classified in biopharmaceutical classification system.  
کلیدواژه‌های انگلیسی مقاله
نویسندگان مقاله صدیقه صادقیان ریزی | sedighe sadeghian rizi
2department of medicinal chemistry, school of pharmacy, shiraz university of medical sciences, shiraz, i.r. iran.

سازمان اصلی تایید شده: دانشگاه علوم پزشکی شیراز (Shiraz university of medical sciences)

امیرحسین sakhteman | amirhossein sakhteman
3department of medicinal chemistry and novel drug delivery systems research center, school of pharmacy and pharmaceutical sciences, isfahan university of medical sciences, isfahan, i.r. iran.

سازمان اصلی تایید شده: دانشگاه علوم پزشکی اصفهان (Isfahan university of medical sciences)

فرشید حسن زاده | farshid hassanzadeh


نشانی اینترنتی http://rps.mui.ac.ir/index.php/jrps/article/view/1725
فایل مقاله اشکال در دسترسی به فایل - ./files/site1/rds_journals/115/article-115-432222.pdf
کد مقاله (doi)
زبان مقاله منتشر شده en
موضوعات مقاله منتشر شده
نوع مقاله منتشر شده Original Article
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