کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1366630 981597 2005 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Comparative molecular similarity indices analysis (CoMSIA) studies of 1,2-naphthoquinone derivatives as PTP1B inhibitors
چکیده انگلیسی

Protein tyrosine phosphatase-1B (PTP1B) has been demonstrated to play a key role in the negative signalling pathway of insulin. Potent and orally active PTP1B inhibitors are considered to be promising pharmacological agents for the treatment of type-2 diabetes and resistance to weight gain. CoMSIA studies have been preformed on 1,2-naphthoquinone derivatives that are reported to be potential non-peptidic inhibitors of PTP1B. For the selection of dataset to develop the model, the reported molecules were subjected to property filters and segregated into training and test set. As the crystal structure of PTP1B–naphthoquinone derivative is not known, the most active molecule was subjected to simulated annealing dynamics method and the lowest energy conformer was reminimised and considered as the bioactive conformation. Database-inertial alignment was followed for aligning the molecules. Different CoMSIA models were built to get the best related field.

A correlation between the 1,2-naphthoquinone derivatives and the molecular fields has been developed using CoMSIA method by employing pre-screened data.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Bioorganic & Medicinal Chemistry - Volume 13, Issue 6, 15 March 2005, Pages 2331–2338
نویسندگان
, ,