AB-INITIO AND CONFORMATIONAL ANALYSIS OF A POTENT VEGFR-2 INHIBITOR: A CASE STUDY ON MOTESANIB

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EBADI AHMAD; RAZZAGHI ASL NIMA; SHAHABIPOUR SARA; MIRI RAMIN

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Journal Paper

Paper Information

Journal: Iranian Journal of Pharmaceutical Research Year:2014 | Volume:13 | Issue:2 Page(s): 405-415

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Title

AB-INITIO AND CONFORMATIONAL ANALYSIS OF A POTENT VEGFR-2 INHIBITOR: A CASE STUDY ON MOTESANIB

Author(s)

EBADI AHMAD | RAZZAGHI ASL NIMA | SHAHABIPOUR SARA | MIRI RAMIN | Issue Writer Certificate

Keywords

VEGFR-2

MOTESANIB

CANCER

B3LYP

DFT

Abstract

Vascular endothelial growth factor receptor-2 (VEGFR-2); a cell surface receptor for vascular endothelial growth factors, is a key pharmacological target involved in the cell proliferation/angiogenesis. It has been revealed that VEGFR-2 induces proliferation through activation of the extracellular signal-regulated kinases pathway. In this regard, targeting the VEGFR-2 has been considered as an efficient route to develop anti-tumor agents. MOTESANIB is a small-molecule antagonist of VEGFR-1, 2, and 3 (IC50s; 2 nM, 3 nM, 6 nM, respectively). It is an experimental drug candidate undergoing clinical trials against some types of CANCER. In the present study, MOTESANIB (AMG 706) was evaluated in terms of its binding energies with individual amino acids of VEGFR-2 active site (amino acid decomposition analysis). For this purpose, functional B3LYP associated with split valence basis set using polarization functions (Def2-SVP) was used. Comparative conformational analysis of the ligand in optimized and crystallographic states revealed that MOTESANIB does not necessarily bind to the VEGFR-2 active site in its minimum energy conformer.

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APA: Copy

EBADI, AHMAD, RAZZAGHI ASL, NIMA, SHAHABIPOUR, SARA, & MIRI, RAMIN. (2014). AB-INITIO AND CONFORMATIONAL ANALYSIS OF A POTENT VEGFR-2 INHIBITOR: A CASE STUDY ON MOTESANIB. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), 13(2), 405-415. SID. https://sid.ir/paper/288242/en

Vancouver: Copy

EBADI AHMAD, RAZZAGHI ASL NIMA, SHAHABIPOUR SARA, MIRI RAMIN. AB-INITIO AND CONFORMATIONAL ANALYSIS OF A POTENT VEGFR-2 INHIBITOR: A CASE STUDY ON MOTESANIB. IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR)[Internet]. 2014;13(2):405-415. Available from: https://sid.ir/paper/288242/en

IEEE: Copy

AHMAD EBADI, NIMA RAZZAGHI ASL, SARA SHAHABIPOUR, and RAMIN MIRI, “AB-INITIO AND CONFORMATIONAL ANALYSIS OF A POTENT VEGFR-2 INHIBITOR: A CASE STUDY ON MOTESANIB,” IRANIAN JOURNAL OF PHARMACEUTICAL RESEARCH (IJPR), vol. 13, no. 2, pp. 405–415, 2014, [Online]. Available: https://sid.ir/paper/288242/en

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