| Molecular features of interaction between VEGFR-2 and Linifanib and Semaxanib using a combination of computational methods |
| کد مقاله : 1134-PHYCHEM23 |
| نویسندگان |
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لیلا کرمی * دانشگاه خوارزمی، دانشکده علوم زیستی، گروه سلولی و مولکولی |
| چکیده مقاله |
| Due to the importance of Vascular Endothelial Growth Factor Receptor type2 (VEGFR-2) in angiogenesis of cancerous tumors, the molecular mechanism of interaction between VEGFR-2 and linifanib and semaxanib as inhibitor was investigated using molecular docking, molecular dynamics simulation. For this purpose, receptor-inhibitor complexes were created using molecular docking and post MD analysis such as root mean square deviation, radius of gyration and ΔGbinding of each inhibitor to VEGFR-2 were performed. Structural analysis reveal that VEGFR2-linifanib complex has more stability in comparison to VEGFR2-semaxanib complex. ΔGbinding calculation showed that affinity of linafinib to VEGFR2 is greater than that of semaxanib. |
| کلیدواژه ها |
| VEGFR-2; molecular docking; Molecular dynamics simulations; Linifanib; Semaxanib. |
| وضعیت: پذیرفته شده برای ارائه شفاهی |