Computational Study Regards Inhibitory Effects of Some Pyrimidine Based Drugs against Kinase Protein for Treatment of Cardiovascular Disease
Publish place: 26th Iranian Seminar on Organic Chemistry
Publish Year: 1397
نوع سند: مقاله کنفرانسی
زبان: English
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ISOC26_086
تاریخ نمایه سازی: 2 شهریور 1398
Abstract:
The targeting of protein kinases [1] has enormous potential for the design of new drugsagainst cardiovascular diseases [2,3]. Thus, some substituted pyrimidine based drugs was exploredusing computational quantum chemistry and molecular docking studies to evaluatetheir inhibitory activities against kinase protein in the present study. Results indicate that CF3is the best substituent for the mentioned drugs that leads to the best affinity toward kinase enzyme(PDBID: 3V8S) among other ones. Molecular docking studies reveal that pyrimidinebased drugs interplay with amino acids of enzyme via hydrogen bonding and π-π stacking interactionsthat draw attention to the role of these interactions in inhibitory effect of thesedrugs against kinase enzyme for treatment of cardiovascular disease.
Authors
Elahe Hojatnia
Department of Chemistry, Faculty of Science, University of Zabol, Zabol, Iran
Mahmoud Sanchooli
Department of Chemistry, Faculty of Science, University of Zabol, Zabol, Iran
Pouya Karimi
Department of Chemistry, Faculty of Science, University of Zabol, Zabol, Iran
Hojat Samare-Delarami
Department of Chemistry, Faculty of Science, University of Zabol, Zabol, Iran