Abstract:
:Matrix metalloproteinase-8 (MMP-8) is the key mediator in initiating type I collagen degradation and is associated with rheumatoid arthritis. In the present study, a pharmacophore hypothesis was developed based on selective non zinc binding inhibitors of MMP-8. The pharmacophore hypothesis was refined manually and validated by observing structures and the interactions of MMP-8 inhibitors. The refined pharmacophore model was able to discriminate the non-zinc binding inhibitors of MMP-8 with respect to other inhibitors. Hence this study proposes a combined structure- and ligand-based pharmacophore model that is suitable for retrieving the novel inhibitors of MMP-8. The pharmacophore hypothesis AADRH was used as query for retrieving potential compounds from the Zinc database and hits were selected based on the catalytic selective amino acid residues of Arg 222, and Tyr 227. We identified six compounds as potent inhibitors and their selectivity profile were checked against different subtypes of MMPs using the cross-docking method. Molecular dynamics results indicated that ZINC 00673680 forms a stable interaction with the key amino acid residues and avoids the zinc atom with a distance of 5.49 Å. Our computational study might be useful for further development of selective MMP-8 inhibitors.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Kalva S,Vinod D,Saleena LMdoi
10.1007/s00894-014-2191-ysubject
Has Abstractpub_date
2014-05-01 00:00:00pages
2191issue
5eissn
1610-2940issn
0948-5023journal_volume
20pub_type
杂志文章abstract::The Grand Canonical Monte Carlo method was used to analyse the phenomenon of adsorption of aromatic compounds (i.e. phenol, toluene, benzoic acid and salicylic acid) on the surface of the titania-silica (TiO2/SiO2) catalyst. We found that different types of interactions play important roles in the adsorption of molecu...
journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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更新日期:2020-10-17 00:00:00
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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更新日期:2015-09-01 00:00:00
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journal_title:Journal of molecular modeling
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doi:10.1007/s00894-008-0421-x
更新日期:2009-06-01 00:00:00
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
doi:10.1007/s00894-012-1382-7
更新日期:2012-08-01 00:00:00
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journal_title:Journal of molecular modeling
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更新日期:2017-08-14 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2006-09-01 00:00:00
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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journal_title:Journal of molecular modeling
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更新日期:2019-08-26 00:00:00
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journal_title:Journal of molecular modeling
pub_type: 杂志文章
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更新日期:2008-09-01 00:00:00