Inhibitors, design using molecular

Application of molecular modeling techniques to the biorational design of selective and environmentally safe crop protection chemicals is addressed. Sulfonylurea herbicides are used as an example to illustrate the kinds of biological information that can be known with modern technologies. An example of selective inhibitor design using computer graphics is presented. 

Tirofiban is another low molecular weight nonpeptide drug, which was designed using X ray crystallography, It is a competitive inhibitor of the GPIIb/llla receptor, The drug plasma half-life is one to six hours. Tirofiban is excreted by the kidney. Tirofiban is indicated for use in ACS,... 

Kumar A, Siddiqi MI, Miertus S (2010) New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydro-quinase inhibitors identified using ligand and receptor based virtual screening. J Mol Model 16 693-712... 

Eco is a powerful tool for defining the active sites of serine protease due to the extended substrate-like interaction that it makes with the protease. The three-dimensional structure of a complex with eco has many advantages that a structure of a protease alone or bound to a small molecule inhibitor does not have. Eco can be used to take a molecular impression of the serine protease active site and reveal features that determine substrate preference. These features are used to design specific inhibitors with therapeutic prospects. Often, a small molecule inhibitor is used to define a protease active site cleft, but the resulting structures have particular drawbacks. Typically, a small molecule inhibitor lacks the prime side interac-... 

Two general approaches have been used so far to generate stable Fpg/DNA complexes enabling to study at the molecular level the interaction of this enzyme with its substrates, reaction intermediates and products. One of these relies on site-directed mutagenesis of the active site to abolish catalysis, independently from the Fpg specific DNA binding [11]. An alternative approach relies on the design and synthesis of uncleavable substrate analogues or inhibitors (Fig. 6). One class of inhibitors recently used consists of... 

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