Current Chemical Biology - Volume 2, Issue 3, 2008

Simulation of the correct side chain conformations of amino acid residues is an intriguing issue not only for computational biology, but also for practical outcomes in biotechnology and medicine. This is also a main challenge for molecular simulations, since even in the homology modelling strategy (which uses templates to predict the unknown structure of a protein), the conformation of a side chain generally cannot be easi Read More

This comprehensive review describes contemporary computational (in silico) quantitative structure-activity relationship (QSAR) approaches that have been used to elucidate the molecular features that influence the Absorption, Distribution, Metabolism and Elimination (ADME) of drugs. Recent studies have applied 2D and 3D QSAR, pharmacophore approaches and nonlinear techniques (for example: recursive partitioning, neura Read More

Protein mobility, chromatin movement and the formation of molecular assemblies in the cell nucleus have, until fairly recently, been viewed in a pseudo-static light, even though the dynamics of other cellular regions have been partly, or wholly understood for a number of years. The new science that has recently emerged on nuclear kinetics reveals a nucleus that has mobile proteins, dynamic intra-nuclear compartments Read More

Organophosphates (OPs) are a class of synthetic compounds used both as pesticides and nerve agents. They are chemically phosphoesters and biologically potent irreversible inhibitors of serine esterases, particularly acetylcholinesterase (ACh), the key enzyme of the nervous system. Enzymes able to degrade these compounds are at the moment the focus of several research studies in the environmental decontamina Read More

The function of a protein correlates closely with its structure; even partial structural disorder/misfolding may lead to various diseases such as Parkinson's disease. Therefore, analysis of the local structure of a protein (e.g., detecting conformation changes during folding/unfolding, and obtaining the information on local polarity, viscosity, etc.) is of great importance for proteomics studies, and in this respect fluorescence Read More

Trace elements as Cu (copper), Fe (iron), and Zn (zinc) can be toxic when their distribution is not carefully regulated, and also their inappropriate binding may compromise cellular function and homeostatic mechanisms. Metal transcription factor-1 (MTF-1), a multiple Zn finger protein, activates metal response element-driven (reporter) gene expression, in a similar way as it happens in metallothionein-1 and -2 (MT-1 an Read More

Modern ultra-sensitive instrumental skill and expertise on surface modification of single biological molecules have sharpened the capabilities of scientists to address important current problems and explore new frontiers in many scientific disciplines including chemistry, molecular biology, molecular medicine and nano-structured materials. Development in single molecule studies (SMS) and manipulation (SMM) in the past t Read More

Chemical biology (CB) is a scientific discipline spanning the fields of chemistry and biology involving the application of chemical techniques and tools, often natural products or small chemical compounds produced through synthetic chemistry, to the study and manipulation of biological systems. CB is providing new tools for deciphering protein modification and activity. Designer small molecules as probes of protein and c Read More

A facile synthesis and characterisation of novel dispiro-oxindolopyrrolidines is delineated. The results of the anti-microbial studies of novel dispiro-oxindolopyrrolidines are correlated with the docking calculations performed on protein S12 from 30S ribosomal subunit.