The application of x-ray, NMR, and molecular modeling in the design of MMP inhibitors.
نویسندگان
چکیده
The following review discusses the successful application of X-ray, NMR, and molecular modeling in the design of potent and selective inhibitors of matrix metalloproteinases (MMPs) and TNFalpha-converting enzyme (TACE) from Wyeth. The importance of protein and ligand mobility as it impacts structure-based design is also discussed. The MMPs are an active target for a variety of diseases, including cancer and arthritis.
منابع مشابه
MOLECULAR MODELING AND NMR STUDY OF HISTDINIE AND ITS ANALOGUES AS , PYRIDOXAL 5 '-PHOSPHATE DEPENDENT HISTIDINE DECARBOXYLASE INHIBITORS
Molecular modeling analysis of charge density and heat of fornation by PM3 method as well as C, H NMR and 2D-NMR measurements of histidine (substrate) and some of its derivatives as histidine decarboxylase inhibitors were performed. It was established that the atom, usually nitrogen, which forms internal aldimine with pyridoxal5 -phosphate (PLP), (coenzyme), has negative and almost equal ...
متن کاملTHE DESIGN, MODELING AND EVALUATION OF POTENTIAL HIV PROTEASE INHIBITORS USING BLITZ, AN INTERACTIVE COMPUTER GRAPHICS WORKING TOOL
Several nonpeptide small molecules were designed as potential inhibitors of HIV protease and their structures were constructed by computer-aided molecular modeling and docked iwo the active site of HIV protease. Models of the complexes of inhibitors and the HIV protease were refined using nonbonded and H-bonding terms. The refined energy of selected complexes showed that the designed inhib...
متن کاملAcquiring molecular interference functions of X-ray coherent scattering for breast tissues by combination of simulation and experimental methods
Background: Recently, it has been indicated that X-ray coherent scatter from biological tissues can be used to access signature of tissue. Some scientists are interested in studying this effect to get early detection of breast cancer. Since experimental methods for optimization are time consuming and expensive, some scientists suggest using simulation. Monte Carlo (MC) codes are the best...
متن کاملComputer Aided Molecular Modeling Of Membrane Metalloprotease
Molecular modeling is a set of computational techniques for construction of 3D structure of a protein especially membrane bound proteins whose structures can not be elucidated using experimental techniques. These techniques has been applied in the study of membrane metalloproteases for comparing wild and mutated enzymes, docking inhibitors in the catalytic site and examination of binding pocket...
متن کاملاثر محافظتی سیتوکین SCF در مهار آپوپتوز ناشی از اشعه X در سلول های HL60
Background and purpose : Âpoptosis or programmed cell death is a process of cell suicide. Ïonizing radiation is one of the stimuli for apoptosis, acting through DNÂ damage. Ïn the present study, effects of X-rays induced apoptosis in HL60 cells, as well as the protective effects of Stem Çell Factor (SÇF) in inhibiting X-ray induced apoptosis have been evaluated. Materials and methods : HL6...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Current topics in medicinal chemistry
دوره 4 12 شماره
صفحات -
تاریخ انتشار 2004