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Research in Pharmaceutical Sciences، جلد ۱۲، شماره ۱، صفحات ۲۱-۳۰
عنوان فارسی
چکیده فارسی مقاله
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عنوان انگلیسی Binding mode of triazole derivatives as aromatase inhibitors based on docking, protein ligand interaction fingerprinting, and molecular dynamics simulation studies
چکیده انگلیسی مقاله Aromatase inhibitors (AIs) as effective candidates have been used in the treatment of hormone-dependent breast cancer. In this study, we have proposed 300 structures as potential AIs and filtered them by Lipinski’s rule of five using DrugLito software. Subsequently, they were subjected to docking simulation studies to select the top 20 compounds based on their Gibbs free energy changes and also to perform more studies on the protein-ligand interaction fingerprint by AuposSOM software. In this stage, anastrozole and letrozole were used as positive control to compare their interaction fingerprint patterns with our proposed structures. Finally, based on the binding energy values, one active structure (ligand 15) was selected for molecular dynamic simulation in order to get information for the binding mode of these ligands within the enzyme cavity. The triazole of ligand 15 pointed to HEM group in aromatase active site and coordinated to Fe of HEM through its N4 atom. In addition, two π-cation interactions was also observed, one interaction between triazole and porphyrin of HEM group, and the other was 4-chloro phenyl moiety of this ligand with Arg115 residue.
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نویسندگان مقاله ایوب مجدمی | ayyub mojaddami
1department of medicinal chemistry and pharmaceutical sciences research centre, 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
1department of medicinal chemistry and pharmaceutical sciences research centre, 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)

مسعود فریدون نژاد | masood fereidoonnezhad
2department of medicinal chemistry, school of pharmacy, ahvaz jundishapur university of medical sciences, ahvaz, i.r. iran.

سازمان اصلی تایید شده: دانشگاه علوم پزشکی جندی شاپور اهواز (Ahvaz jundishapur university of medical sciences)

زینب فقیه | zeinab faghih
1department of medicinal chemistry and pharmaceutical sciences research centre, 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)

آتنا نجدیان | atena najdian
3department of nuclear pharmacy, school of pharmacy, tehran university of medical sciences, tehran, i.r. iran.

سازمان اصلی تایید شده: دانشگاه علوم پزشکی تهران (Tehran university of medical sciences)

صغری خواب نادیده | soghra khabnadideh
1department of medicinal chemistry and pharmaceutical sciences research centre, 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)

حسین صادق پور | hossein sadeghpour
1department of medicinal chemistry and pharmaceutical sciences research centre, 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)

زهرا رضایی | zahra rezaei
1department of medicinal chemistry and pharmaceutical sciences research centre, 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)

نشانی اینترنتی http://rps.mui.ac.ir/index.php/jrps/article/view/1739
فایل مقاله اشکال در دسترسی به فایل - ./files/site1/rds_journals/115/article-115-350610.pdf
کد مقاله (doi)
زبان مقاله منتشر شده en
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نوع مقاله منتشر شده Original Article
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