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EXPLORING 3D MOLECULAR STUDIES OF DIKETOPIPERAZINE ANALOGUES ON Staphylococcus aureus DEHYDROSQUALENE SYNTHASE USING GLIDE-XP

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Academic year: 2018

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Figure 1 obtained from MIMICs and bindingdb database, and - Structure of 3D-optimized geometry of top two of each groups: diketopiperazine analogues, reference ligandBhatia’s molecules (reproduced by PyMol)
Figure 2 in GlideXP) are shownMolecular docking was performed by using a maximized grid box with center of point ofobtained inResults of bindingsitemap_site_1 (Figure 2) because crystal structure of dehydrosqualene synthase is not and MIMICs, then Bhatia e
Figure 6 . Docked conformation of PG02 view, 6.b with hydrophobic residue interaction, and 6.c with interacting amino acids residue of dehydrosqualene synthase protein at the active site cavity
Figure 8.  Docked conformation of Bhatia_52 molecule view, 8.b with hydrophobic residue interaction, and 8.c with interacting amino acids residue of dehydrosqualene synthase protein at the active site cavity
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