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Research in Pharmaceutical Sciences، جلد ۱۲، شماره ۳، صفحات ۲۳۳-۲۴۰
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عنوان انگلیسی Quantum mechanical/molecular mechanical and docking study of the novel analogues based on hybridization of common pharmacophores as potential anti-breast cancer agents
چکیده انگلیسی مقاله In an attempt to identify some new potential leads as anti-breast cancer agents, novel hybrid compounds were designed by molecular hybridization approach. These derivatives were structurally derived from hybrid benzofuran–imidazole and quinazolinone derivatives, which had shown good cytotoxicity against the breast cancer cell line (MCF-7). Since aromatase enzyme (CYP19) is highly expressed in the MCF-7 cell line, the binding of these novel hybrid compounds to aromatase was investigated using the docking method. In this study, due to the positive charge on the imidazole ring of the designed ligands and also, the presence of heme iron in the active site of the enzyme, it was decided to optimize the ligand inside the protein to obtain more realistic atomic charges for it. Quantum mechanical / molecular mechanical (QM/MM) method was used to obtain more accurate atomic charges of ligand for docking calculations by considering the polarization effects of CYP19 on ligands. It was observed that the refitted charge improved the binding energy of the docked compounds. Also, the results showed that these novel hybrid compounds were adopted properly within the aromatase binding site, thereby suggesting that they could be potential inhibitors of aromatase. The main binding modes in these complexes were through hydrophobic and H bond interactions showing agreement with the basic physicochemical features of known anti aromatase compounds. Finally, the complex structures obtained from the docking study were used for single point QM/MM calculations to obtain more accurate electronic interaction energy, considering the electronic polarization of the ligand by its protein environment.
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نویسندگان مقاله پروین اسدی | parvin asadi
1department of medicinal chemistry, 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 | ghadamali khodarahmi
1department of medicinal chemistry, 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)

حسین farrokhpour | hossein farrokhpour
2department of chemistry, isfahan university of technology, isfahan, i.r. iran.

سازمان اصلی تایید شده: دانشگاه صنعتی اصفهان (Isfahan university of technology)

فرشید حسن زاده | farshid hassanzadeh


لطف اله سقایی | lotfollah saghaei
1department of medicinal chemistry, 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)

نشانی اینترنتی http://rps.mui.ac.ir/index.php/jrps/article/view/1765
فایل مقاله اشکال در دسترسی به فایل - ./files/site1/rds_journals/115/article-115-402748.pdf
کد مقاله (doi)
زبان مقاله منتشر شده en
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نوع مقاله منتشر شده Original Article
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