روشی جدید در طراحی و مدل سازی مولکولی ترکیبات مهارکننده آنزیم بتا- سکرتاز

رزاقی اصل, نیما and همتی نژاد, بهرام and عبادی, احمد and شهابی پور, سارا and میری, رامین (1393) روشی جدید در طراحی و مدل سازی مولکولی ترکیبات مهارکننده آنزیم بتا- سکرتاز. Journal of Computational Methods in Sciences and Engineering ــ 14 (1). pp. 315-325. شاپا 1875-8983

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A new insight into computational molecular design: A case study on BACE-1 inhibitors

English Abstract

Virtual bioactive molecular design is an important part of modern drug discovery projects. In this regard, molecular docking may be looked upon as a well established in silico approach in structure-based hit/lead development. Stereoelectronic complementary fit of a bioactive ligand with its receptor may be predicted by molecular docking. Generally docking simulations are compromised of two principal steps; search algorithm and a scoring function. Search algorithms explore the ligand-receptor configurational space while scoring functions apply molecular mechanic force fields to estimate the free binding energies of various ligand-enzyme poses. In the present contribution, a new probability factor (PF) was proposed that could successfully enhance the predictability of AutoDock4.2 scoring function with regard to FRET-based BACE-1 inhibitory activities of some organic small molecules. BACE-1 or beta site amyloid precursor protein cleaving enzyme is a major therapeutic target for Alzheimer disease due to its determinant role in pathogenesis of the disease.

Item Type:Article
زبان سند : انگلیسی
نویسنده مسئول :نیما رزاقی اصل
نویسنده :بهرام همتی نژاد
نویسنده :احمد عبادی
نویسنده :سارا شهابی پور
نویسنده :رامین میری
Additional Information:Indexing in: Scopus , Academic Source Complete , ACM Digital Library , Chemical Abstracts Service , Chemistry , Compendex , EBSCO database , Google Scholar , Inspec IET , Mathematical Reviews , MathSciNet , Ulrich's Periodicals Directory , Zentralblatt MATH
Uncontrolled Keywords:آلزایمر، بتا-سکرتاز، داکینگ، تابع امتیازدهی
کلیدواژه ها (انگلیسی):Alzheimer, BACE-1, docking, scoring function
Subjects:QV pharmacology > QV 744 Medicinal Chemistry
Divisions:School of Pharmacy > Department of Medicinal Chemistry
ID Code:6052
Deposited By: Dr Nima Razzaghi-Asl
Deposited On:17 Aug 1393 05:11
Last Modified:30 Aug 1394 10:55

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