Seeking the exclusive binding region of phenylalkylamine derivatives on human T‐type calcium channels via homology modeling and molecular dynamics simulation approach

Lu, Yongjie; Li, Ming; Lee, Gi Young; Zhao, Na; Chen, Zhong; Edwards, Andrea; Zhang, Kun

doi:10.1002/prp2.783

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2021

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“…Homology modeling was performed individually for the donor and acceptor sites of FUT2 [ 22 ]. This was due to a low sequence similarity between the human FUT2 with other proteins deposited in the Protein Data Bank (PDB).…”

Section: Methodsmentioning

confidence: 99%

Fucosyltransferase 2 inhibitors: Identification via docking and STD-NMR studies

et al. 2021

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Fucosyltransferase 2 (FUT2) catalyzes the biosynthesis of A, B, and H antigens and other important glycans, such as (Sialyl Lewisx) sLex, and (Sialyl Lewisy) sLey. The production of these glycans is increased in various cancers, hence to design and develop specific inhibitors of FUT2 is a therapeutic strategy. The current study was designed to identify the inhibitors for FUT2. In silico screening of 300 synthetic compounds was performed. Molecular docking studies highlighted the interactions of ligands with critical amino acid residues, present in the active site of FUT2. The epitope mapping in ligands was performed using the STD-NMR experiments to identify the interactions between ligands, and receptor protein. Finally, we have identified 5 lead compounds 4, 5, 26, 27, and 28 that can be studied for further development as cancer therapeutic agents.

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Section: Methodsmentioning

confidence: 99%