Current Topics in Medicinal Chemistry - Volume 13, Issue 14, 2013

With the explosion of protein sequences generated in the postgenomic era, the gap between the number of attribute- known proteins and that of uncharacterized ones has become increasingly large. Knowing the key attributes of proteins is a shortcut for prioritizing drug targets and developing novel new drugs. Unfortunately, it is both time-consuming and costly to acquire these kinds of information by purely conducti Read More

Entropy measures are universal parameters useful to codify biologically-relevant information in many systems. In our previous work, (Gonzalez-Diaz, H., et al. Chem. Res. Toxicol. 2003, 16, 1318-1327), we introduced the molecular structure information indices called 3D-Markovian electronic delocalization entropies (3D-MEDNEs) to study the quantitative structure-toxicity relationships (QSTR) of drugs. In a second part, (Cruz-M Read More

β2 agonists and anticholinergics are two major classes of bronchodilators which form first line of drugs recommended in symptomatic treatment of asthma and COPD. Combinational therapy involving β agonists and anticholinergics prove more effective in treating airway disease than use of either agent alone. In present investigation, binding modes of Muscarinic Antagonism and β 2 Agonism (MABA) conjugates designed by L Read More

Mycobacteria represent a group of pathogens which cause serious diseases in mammals, including the lethal tuberculosis (Mycobacterium tuberculosis). Despite the mortality of this community-acquired and nosocomial disease mentioned above, other mycobacteria may cause similar infections, acting as dangerous opportunistic pathogens. Additionally, resistant strains belonging to Mycobacterium spp. have emerged. Read More

Nature is the world’s best chemist: Many naturally occurring compounds have very complicated structures that present great challenges to chemists wishing to determine their structures or replicate them. The plant derived herbal compounds have a long history of clinical use, better patient tolerance and acceptance. Their high ligand binding affinity to the target introduce the prospect of their use in chemo preventive Read More

Recent times have seen flooding of biological data into the scientific community. Due to increase in large amounts of data from genome and other sequencing projects become available, being diverted on to Insilco approach for data collection and prediction has become a priority also progresses in sequencing technologies have found an exponential function rise in the number of newly found enzymes. Commonly, func Read More

The transport of the molecules inside cells is a very important topic, especially in Drug Metabolism. The experimental testing of the new proteins for the transporter molecular function is expensive and inefficient due to the large amount of new peptides. Therefore, there is a need for cheap and fast theoretical models to predict the transporter proteins. In the current work, the primary structure of a protein is represented as a m Read More

Alzheimer's disease (AD) is the most common neurodegenerative disorder and the most prevalent cause of dementia with ageing. The etiology of this illness is rather complex and not completely known but deposits of aberrant β- amyloid protein, as well as τ-protein hyperphosphorylation, oxidative stress, dyshomeostasis of biometals and low levels of acetylcholine (ACh) seem to play a significant role. Such complex etiolog Read More

Involved with many diseases such as cancer, diabetes, neurodegenerative, inflammatory and respiratory disorders, GPCRs (G-protein-coupled receptors) are the most frequent targets for drug development: over 50% of all prescription drugs currently on the market are actually acting by targeting GPCRs directly or indirectly. Found in every living thing and nearly all cells, ion channels play crucial roles for many vital functio Read More

In general perturbation methods starts with a known exact solution of a problem and add “small” variation terms in order to approach to a solution for a related problem without known exact solution. Perturbation theory has been widely used in almost all areas of science. Bhor's quantum model, Heisenberg's matrix mechanincs, Feyman diagrams, and Poincare's chaos model or “butterfly effect” in complex systems are ex Read More