کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
505236 864484 2015 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Piperine derivatives as potential inhibitors of Survivin: An in silico molecular docking
ترجمه فارسی عنوان
مشتقات Piperine به عنوان مهارکننده های بالقوه Survivin: داکینگ مولکولی داخل سیلیکون
کلمات کلیدی
TRAIL، لیگاند ناشی از آپوپتوز مرتبط با عامل نکروز تومور؛ TNBC، سرطان پستان منفی سه گانه؛ مهارکننده های پروتئین آپوپتوزیس؛ CPC، مجموعه مسافر کروموزوم؛ اسمک، فعال کننده متابولیسم ثانویه کاسپاز؛
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزارهای علوم کامپیوتر
چکیده انگلیسی


• Molecular docking shows strong inhibition of some Piperine derivatives to Survivin.
• Hydrogen bonding and van der Waals interactions have role in the binding process.
• Piperine derivatives may interfere with the function of Survivin in mitosis.

Targeting Survivin, as an inhibitor of apoptosis and a regulator of cell division, has become a worldwide controversial issue. Piperine as a pungent alkaloid has been identified as the most potent adjuvant at enhancing the efficacy of tumor necrosis factor-related apoptosis-inducing ligand (TRAIL)-based therapies in triple-negative breast cancer (TNBC) cells in vitro and in vivo, which might be mediated through inhibition of Survivin. In this work, the binding energies, inhibition constants and binding modes of a group of previously synthesized Piperine derivatives at the binding site of Survivin have been studied using molecular docking tools and the best compounds with minimum binding energies are proposed as potential drugs for the inhibition of Survivin. A comprehensive SAR analysis has been done on the results that can be used for designing new Piperine analogs with higher efficacy. Molecular docking computations also show that the studied compounds can bind to BIR domain of Survivin in the same binding site as that of Smac/DIABLO with a suitable binding energy. This binding may result in the segregation of Smac/DIABLO in the cytosol and subsequently free Smac/DIABLO molecules could be available for binding with inhibitors of apoptosis to initiate caspase mediated apoptosis.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computers in Biology and Medicine - Volume 63, 1 August 2015, Pages 219–227
نویسندگان
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