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Research in Pharmaceutical Sciences، جلد ۱۲، شماره ۶، صفحات ۵۰۰-۵۰۹
عنوان فارسی
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عنوان انگلیسی Biological evaluation, docking and molecular dynamic simulation of some novel diaryl urea derivatives bearing quinoxalindione moiety
چکیده انگلیسی مقاله In this study a series of diarylurea derivatives containing quinoxalindione group were biologically evaluated for their cytotoxic activities using MTT assay against MCF-7 and HepG2 cell lines. Antibacterial activities of these compounds were also evaluated by Microplate Alamar Blue Assay (MABA) against three Gram-negative ( Escherichia coli , Pseudomonas aeruginosa and Salmonella typhi ), three Gram-positive ( Staphylococcus aureus , Bacillus subtilis and Listeria monocitogenes ) and one yeast-like fungus (Candida albicans) strain. Furthermore, molecular docking was carried out to study the binding pattern of the compounds to the active site of B-RAF kinase (PDB code: 1UWH). Molecular dynamics simulation was performed on the best ligand (16e) to investigate the ligand binding dynamics in the physiological environment. Cytotoxic evaluation revealed the most prominent cytotoxicity for 6 compounds with IC 50 values of 10-18 µM against two mentioned cell lines. None of the synthesized compounds showed significant antimicrobial activity. The obtained results of the molecular docking study showed that all compounds fitted in the binding site of enzyme with binding energy range of -11.22 to -12.69 kcal/mol vs sorafenib binding energy -11.74 kcal/mol as the lead compound. Molecular dynamic simulation indicated that the binding of ligand (16e) was stable in the active site of B-RAF during the simulation.
کلیدواژه‌های انگلیسی مقاله
نویسندگان مقاله صدیقه صادقیان ریزی | sedighe sadeghian rizi
1department of medicinal chemistry and isfahan pharmaceutical sciences 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)

قدمعلی خدارحمی | ghadam ali khodarahmi
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 pharmaceutical biotechnology, and isfahan pharmaceutical sciences 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)

علی جهانیان نجف آبادی | ali jahanian najafabadi
1department of medicinal chemistry and isfahan pharmaceutical sciences 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)

محبوبه رستمی | mahboubeh rostami
1department of medicinal chemistry and isfahan pharmaceutical sciences research center, school of pharmacy and pharmaceutical sciences, isfahan university of medical sciences, isfahan, i.r. iran. 4bioinformatics 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)

محمود میرزایی | mahmoud mirzaei
1department of medicinal chemistry and isfahan pharmaceutical sciences 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/1796
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زبان مقاله منتشر شده en
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نوع مقاله منتشر شده Original Article
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