Structure-Inhibitory Activity Relationship of Plasmin and Plasma Kallikrein Inhibitors

Aim: 4-Hydroxyphenylpyruvate dioxygenase (HPPD) has attracted increasing attention as an important target against tyrosinemia type I. This paper aimed to explore the structure–activity relationship of HPPD inhibitors with pyrazole scaffolds and to design novel HPPD inhibitors. Methodology & results: The best 3D-quantitative structure–activity relationships model was established by two different strategies based on 40 pyrazole scaffold-based analogs. Screening of molecular fragments by topomer technology, combined with molecular docking, 14 structures were identified for potential human HPPD inhibitory activity. Molecular dynamics results demonstrated that all the compounds obtained bound to the enzyme and possessed a satisfactory binding free energy. Conclusion: The quantitative structure–activity relationship of HPPD inhibitors of pyrazole scaffolds was clarified and 14 original structures with potential human HPPD inhibitory activity were obtained.

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Synthesis of dl-standishinal and its related compounds for the studies on structure–activity relationship of inhibitory activity against aromatase

Bioorganic & Medicinal Chemistry ◽

10.1016/j.bmc.2007.01.031 ◽

2007 ◽

Vol 15 (7) ◽

pp. 2736-2748 ◽

Cited By ~ 35

Author(s):

Takahiro Katoh ◽

Taichi Akagi ◽

Chie Noguchi ◽

Tetsuya Kajimoto ◽

Manabu Node ◽

...

Keyword(s):

Inhibitory Activity ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Structure Activity ◽

Relationship Of ◽

Related Compounds

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Inhibitory Activity on DNA Gyrase and Intracellular Accumulation of Quinolones: Structure-Activity Relationship of Q-35 Analogs.

Biological and Pharmaceutical Bulletin ◽

10.1248/bpb.17.927 ◽

1994 ◽

Vol 17 (7) ◽

pp. 927-930 ◽

Cited By ~ 9

Author(s):

Tatsuya ITO ◽

Kana KOJIMA ◽

Kinya KOIZUMI ◽

Hiroyuki NAGANO ◽

Takeshi NISHINO

Keyword(s):

Inhibitory Activity ◽

Dna Gyrase ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Intracellular Accumulation ◽

Structure Activity ◽

Relationship Of

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Quantitative Structure-Activity Relationship of Substituted Benzoquinones as Inhibitors of Photosynthetic Electron Transport

Zeitschrift für Naturforschung C ◽

10.1515/znc-1978-9-1016 ◽

1978 ◽

Vol 33 (9-10) ◽

pp. 695-703 ◽

Cited By ~ 30

Author(s):

Walter Oettmeier ◽

Susanne Reimer ◽

Klaus Link

Keyword(s):

Inhibitory Activity ◽

Electron Flow ◽

Photosynthetic Electron Transport ◽

Quantitative Structure Activity Relationship ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Quantitative Structure ◽

Structure Activity ◽

Alkyl Side Chains ◽

Relationship Of

Abstract 1.4-benzoquinones have been tested for their inhibitory activity on photosynthetic NADP+ reduction by chloroplasts. Benzoquinones with one or two branched alkyl side chains are inhibitors of electron flow. Inhibitory activity can be highly increased if one - and even more if two - halogen substitutents are introduced into the quinone moiety. Iodine substitution yields a better inhibitor than bromine than chlorine. A quantitative structure activity relationship according to a bilinear model, as developed by Kubinyi, with the lipophilicity as the only parameter could be established.

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