آنالیز آمینو اسیدی مقایسه ای یک مهارکننده p38 آلفا-1

عبادی, احمد and رزاقی اصل, نیما and خوشنویس زاده, مهدی and میری, رامین (1392) آنالیز آمینو اسیدی مقایسه ای یک مهارکننده p38 آلفا-1. DARU Journal of Pharmaceutical Sciences ــ 21 (1). pp. 41-52. شاپا 2008-2231

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Official URL: http://www.darujps.com/content/21/1/41


Comparative amino acid decomposition analysis of potent type I p38α inhibitors

English Abstract

Background and purpose of the study: p38α is a member of mitogen-activated protein kinases (MAPK) considered as a prominent target in development of anti-inflammatory agents. Any abnormality in the phosphorylation process leads to the different human diseases such as cancer, diabetes and inflammatory diseases. Several small molecule p38α inhibitors have been developed up to now. In this regard, structural elucidation of p38 inhibitors needs to be done enabling us in rational lead development strategies. Methodes: Various interactions of three potent inhibitors with p38α active site have been evaluated in terms of binding energies and bond lengths via density function theory and MD simulations. Results: Our comparative study showed that both ab initio and MD simulation led to the relatively similar results in pharmacophore discrimination of p38α inhibitors. Conclusion: The results of the present study may find their usefulness in pharmacophore based modification of p38α inhibitors.

Item Type:Article
زبان سند : انگلیسی
نویسنده اول :احمد عبادی
نویسنده :نیما رزاقی اصل
نویسنده :مهدی خوشنویس زاده
نویسنده مسئول :رامین میری
Additional Information:IF : 1.11 Indexing: MEDLINE , PubMed , PubMed Central , Science Citation Index Expanded , Scopus , Index Copernicus , Biological Abstracts , CABI , CAS , Embase , Global Health , Google Scholar
Uncontrolled Keywords:p38α، ضد التهابی، آنالیز آمینو اسیدی، دینامیک مولکولی
کلیدواژه ها (انگلیسی):p38α; Anti-inflammatory; Amino acid decomposition analysis; DFT; Molecular dynamic
Subjects:QV pharmacology > QV 744 Medicinal Chemistry
Divisions:School of Pharmacy > Department of Medicinal Chemistry
ID Code:5391
Deposited By: Dr Nima Razzaghi-Asl
Deposited On:04 Sep 1393 08:58
Last Modified:04 Sep 1393 08:58

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