Metal-coordinating substrate analogs as inhibitors of metalloenzymes.

Metal-coordinating substrate analogs as inhibitors of metalloenzymes.

A group of active-site metal coordinating inhibitors of zinc proteases (carboxypeptidase A, thermolysin, Bacillus cereus neutral protease, and angiotensin-converting enzyme) have been synthesized and their properties investigated. Their general structures are R-SH and R-NH-PO2(O phi)H, where-S- or -O- serve as metal ligands and R refers to an amino acid or peptide group designed to interact wit...

The "unique" metal-binding properties of metalloenzymes.

(1) The theme of the survey is that metalloenzymes represent rather unique' metal complexes when compared to the simpler system generally studied by coordination chemists. This theme is introduced by a brief presentation of the historical development of the metalloenzyme field, particularly the contributions of 0. Warburg and D. Keilin. (2) Various types of metal ion—protein interactions and th...

Piperidinylethanamine Analogs as Anti-HIV-1 Inhibitors

Conservation of metal-coordinating residues.

As a result of rapid advances in genome sequencing, the pace of discovery of new protein sequences has surpassed that of structure and function determination by orders of magnitude. This is also true for metal-binding proteins, that is, proteins that bind one or more metal atoms necessary for their biological function. While metal binding site geometry and composition have been extensively stud...

Denovo insilico design of triazole analogs as reverse transcriptase inhibitors

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) have, in addition to the nucleoside reverse transcriptase inhibitors (NRTIs) and protease inhibitors (PIs), gained a definitive place in the treatment of HIV-1 infections. The present work deals with computational ligand docking methodology, AutoDock 4.0, based on Lamarckian genetic algorithm for virtual screens of a compound database of ...