Current Topics in Medicinal Chemistry - Volume 12, Issue 8, 2012

Some years ago we assembled one special issue (Curr. Topics in Medicinal Chemistry, 2008, Vol. 8, No. 18) focused on the topic: Quantitative Structure-Activity and Structure-Property Relationships (QSAR/QSPR) applied to Medicinal Chemistry. We refer to QSAR/QSPR model as any general function (not necessarily linear or simple) that links the structure of system with their external properties. In QSAR/QSPR the structure of Read More

Hepatitis C constitutes an infectious disease that causes severe damages to the liver, and is caused by hepatitis C virus. There is no vaccine against this type of disease and the number of people infected continues to grow worldwide. The anti-viral therapy which is currently used is a mixture of interferon alpha-2a with ribavirin, but approximately half of the patients do not respond to therapy. Therefore, it is necessary to search f Read More

In this paper we applied the “macromolecular docking” procedure to perform molecular modeling with the aim of screening transcription factor sequences for possible interaction to the HIV-1 TAR-RNA, employing the software Hex version 4.2. The molecular modeling data were compared with electrophoretic mobility shift assays (EMSA) and surface plasmon resonance (SPR) based biospecific interaction analysis (BIA) using Read More

Alzheimer's disease (AD) is characterize with several pathologies this disease, amyloid plaques, composed of the β-amyloid peptide and γ-amyloid peptide are hallmark neuropathological lesions in Alzheimer's disease brain. Indeed, a wealth of evidence suggests that β-amyloid is central to the pathophysiology of AD and is likely to play an early role in this intractable neurodegenerative disorder. AD is the most prevalent form of Read More

It is known that potassium channels are important for cell proliferation. HERG, a potassium channel protein, is a transmembrane protein, which increases in concentration on the cell surface of cancer cells. Apart from cancer cells, this protein is found only in the brain & heart tissue, in very low number. The proliferation of cells in cancer is dependent on activation of this protein, and it has been noted that blocking of this prot Read More

The neglected tropical diseases (NTDs) affect more than one billion people (one-sixth of the world’s population) and occur primarily in undeveloped countries in sub-Saharan Africa, Asia, and Latin America. Available drugs for these diseases are decades old and present an important number of limitations, especially high toxicity and, more recently, the emergence of drug resistance. In the last decade several Quantitative Struct Read More

In the last decades computer-aided drug design techniques have been successfully used to guide the selection of new hit compounds with biological activity. These methods, that include a broad range of chemoinformatic and computational chemistry algorithms, are still disciplines in full bloom. In particular, virtual screening procedures have celebrated a great popularity for the rapid and cost-effective assessment of large chemi Read More

Adenosine receptors (ARs) are widespread on virtually every human organ/tissue, and have long been considered promising therapeutic targets in a wide range of conditions, ranging from cerebral diseases to cancer, including inflammatory disorders. The knowledge acquired up to date in relation to ARs, in particular regarding the molecular biology of the A3 AR has provided a solid basis that led to the proposal of this rece Read More

Effective as statin drugs or acids are inhibitors mevinic limiting enzyme in cholesterol biosynthesis, 3-hydroxy- 3-methyl-glutaryl coenzyme A-3-hydroxy-3-reductase (HMGR), an enzyme responsible for the reduction the double methyl-glutaryl coenzyme A. These compounds promoted the synthesis and evaluation of new inhibitors of HMGR, called HMGRIs. The high number of potential candidates need to create models of q Read More

Lung cancer is known as the top cancer killer in most developed countries. Epidermal growth factor receptor (EGFR) is frequently found to be activated by mutation or amplification in lung cancer. MicroRNA (miRNA) is a new class of small molecules that has emerged as important markers of lung cancer development and therapeutic target. There are queries on which miRNAs can regulate EGFR and it is important to predict Read More

Quantitative Structure-Activity/Property Relationships (QSAR/QSPR) models have been largely used for different kind of problems in Medicinal Chemistry and other Biosciences as well. Nevertheless, the applications of QSAR models have been restricted to the study of small molecules in the past. In this context, many authors use molecular graphs, atoms (nodes) connected by chemical bonds (links) to represent and numeric Read More