Computational Study Regards Inhibitory Effects of Some Pyrimidine Based Drugs against Kinase Protein for Treatment of Cardiovascular Disease

سال انتشار: 1397
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 360

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شناسه ملی سند علمی:

ISOC26_086

تاریخ نمایه سازی: 2 شهریور 1398

چکیده مقاله:

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.

نویسندگان

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