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Iranian Journal of Basic Medical Sciences، جلد ۱۶، شماره ۱۱، صفحات ۱۱۹۶-۱۲۰۲
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عنوان انگلیسی Artificial Neural Networks Analysis Used to Evaluate the Molecular Interactions between Selected Drugs and Human Cyclooxygenase2 Receptor
چکیده انگلیسی مقاله Objective(s): A fast and reliable evaluation of the binding energy from a single conformation of a molecular complex is an important practical task. Artificial neural networks (ANNs) are strong tools for predicting nonlinear functions which are used in this paper to predict binding energy. We proposed a structure that obtains binding energy using physicochemical molecular descriptions of the selected drugs. Material and Methods: The set of 33 drugs with their binding energy to cyclooxygenase enzyme (COX2) in hand, from different structure groups, were considered. 27 physicochemical property descriptors were calculated by standard molecular modeling. Binding energy was calculated for each compound through docking and also ANN. A multi-layer perceptron neural network was used. Results: The proposed ANN model based on selected molecular descriptors showed a high degree of correlation between binding energy observed and calculated. The final model possessed a 27-4-1 architecture and correlation coefficients for learning, validating and testing sets equaled 0.973, 0.956 and 0.950, respectively. Conclusion: Results show that docking results and ANN data have a high correlation. It was shown that ANN is a strong tool for prediction of the binding energy and thus inhibition constants for different drugs in very short periods of time.
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نویسندگان مقاله علی طیرانی | ali tayarani
department of electrical engineering, ferdosi university of mashad, mashad, iran


علی براتیان | ali baratian
school of pharmacy, mashhad university of medical sciences, mashad, iran

سازمان اصلی تایید شده: دانشگاه علوم پزشکی مشهد (Mashhad university of medical sciences)

محمد باقر نقیبی سیستانی | mohammad bagher naghibi sistani
department of electrical engineering, ferdosi university of mashad, mashad, iran


محمدرضا صابری | mohammad reza saberi
school of pharmacy, mashhad university of medical sciences, mashad, iran

سازمان اصلی تایید شده: دانشگاه علوم پزشکی مشهد (Mashhad university of medical sciences)

زینب طهرانی زاده | zeinab tehranizadeh
school of pharmacy, mashhad university of medical sciences, mashad, iran

سازمان اصلی تایید شده: دانشگاه علوم پزشکی مشهد (Mashhad university of medical sciences)

نشانی اینترنتی http://ijbms.mums.ac.ir/article_1938.html
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زبان مقاله منتشر شده en
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نوع مقاله منتشر شده Original Article
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