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Protein–ligand interactions profile (PLIP) analysis

NK Navanath Kumbhar
SN Snehal Nimal
SB Sagar Barale
SK Subodh Kamble
RB Rohit Bavi
KS Kailas Sonawane
RG Rajesh Gacche
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The protein–ligand interaction profiles of simulated complexes of HDAC3 with screened hit compounds, and co-crystallized FDA approved and investigational drugs from the training set were analyzed using PLIP online program (https://plip-tool.biotec.tu-dresden.de/plip-web/plip/index) and DS software89. The training set contains 9 FDA approved and investigational drugs such as Trichostatin A (TSA), Fimepinostat (CUDC-907), Panobinostat (LBH), Quisinostat (JNJ-26481585), Dacinostat (NVP-LAQ824), Recolinostat (ACY-1215), Vorinostat (SHH), Entinostat (MS-275) and Valproic acid (VPA) which were used for the 3D-QSAR pharmacophore model generation. The intermolecular electrostatic interactions including hydrogen bonds, hydrophobic contacts, and metal interactions were predicted. The PLIP profiles of hit compounds were compared with the approved drugs from the training set.

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