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“…The molecular docking assay was performed as previously reported with minor modifications (Guo et al, 2005). The initial structures of the small molecular inhibitors WS010117 and AMP were constructed with the SYBYL 7.3 software, and the geometries of these compounds were subsequently optimised using the TRIPOS force field, Gasteiger-Huckel charges, and Powell methods.…”
Section: Molecular Dockingmentioning
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rupbmjkragerfmgwileyiopcupepmcmbcthiemesagefrontiersapsiucrarxivemeralduhksmucshluniversity-of-gavle
“…The molecular docking assay was performed as previously reported with minor modifications (Guo et al, 2005). The initial structures of the small molecular inhibitors WS010117 and AMP were constructed with the SYBYL 7.3 software, and the geometries of these compounds were subsequently optimised using the TRIPOS force field, Gasteiger-Huckel charges, and Powell methods.…”
Section: Molecular Dockingmentioning
“…Particularly, the hydroxamic acid group reaches the polar end of the pocket, where it binds the zinc residue in a bidentate fashion (through -CO and -OH groups) and the active site residues. Moreover, the hydroxamic acid function replaces the zinc-bound water molecule of the active structure with its OH group [40]. The human HDAC1 and HDAC2 are highly homologous to HDAC8, especially at the binding site.…”
Section: Hdac Inhibitorsmentioning
“…75 The derived 3D-QSAR models were characterized by crossvalidated coefficient values (r 2 CV ) and conventional r 2 up to 0.601 and 0.982 for CoMFA, and 0.598 and 0.954 for CoMSIA, respectively. The structural requirements for further inhibitor design were presented by the contour maps.…”
Section: Strategies In Developing Hdaci K 591mentioning