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Design, docking studies of chalcone peptide hybride compound as anti- inflammatory and anti-arthritic agent.
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| Author:
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BISWARANJAN DAS, SUBIR SAMANTA
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| Abstract:
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Molecular docking studies were performed on 36 designed novel chalcone hybride peptide analogs, by using FlexX v2.1.3 programs. The binding mode of these compounds on the active site of X-ray crystallographic structure of enzyme COX-2, TACE (PDB ID- 4cox, 1zxc) compared with that of the co-crystallized ligand. The experimental conformation of bound ligand IMN, IH6 was precisely reproduced by the docking procedures having root mean square deviations lower than 3.00A°. Results of this study indicated that most of the compounds docked into the active site of 4cox, 1zxc enzyme with good docking scores compared to the bound ligand IMN, IH6. The docking analysis of the highest active molecule for COX-2 inhibitory activity SSBC-21, 14, 11, 35, 20, 12, 19 and for TACE inhibitory activity SSBC-18, 20,16,17,14,10,21,6,9,3,11 has shown significant H-bond and hydrophobic interaction with active site key amino acid residues. These molecules are showing higher docking score as compared to standard bound ligand IMN, IH6.
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| Keyword:
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FlexX, TNF-a, Cox-2, Docking, Chalcone.
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| EOI:
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| DOI:
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| Download:
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