Letters in Drug Design & Discovery - Volume 13, Issue 10, 2016

Recently biopharmaceuticals have been showing a great number of investments. β- Galactosidase is an example of this increasing market, since this is an enzyme that can be used for those who are intolerant to lactose and are not able to eat or drink milk and dairy products. The main difficulty of working with enzymes is that it can lost its activity very easily, so pre-formulation tests have to be ran in order to define the s Read More

Lipinski`s Rule for central nervous system drugs (RoCNS), reported in 1999, predicts that poor absorption or permeation is more likely when there are more than three hydrogen bond donors (HBD), seven hydrogen bond acceptors (HBA), molecular weight (MW) is greater than 400 Da and CLog P is greater than five. The objective of this work was to evaluate the applicability of RoCNS for drugs approved from 1985 to 2014. Calcu Read More

Several classes of anti-neoplastic drugs, in particular, those targeting protein kinase mTOR, topoisomerases and histone deacetylases, along with yet unknown pathways which inhibition is beneficial in cancer treatment, can augment expression of encoded by recombinant adenoviruses transgenes. We used enhancement of transgene expression encoded by recombinant adenovirus as a sensor enabling simultaneous ide Read More

In search of new inhibitors of the Ser/Thr protein kinase PknB from Mycobacterium tuberculosis we carried out a structure-based virtual screening study to identify ATP-competitive inhibitors of this enzyme. These studies point out that N-phenylmethylindole-2-carboxamide is a promising scaffold for the development of new PknB inhibitors. We synthesized a small set of analogue compounds to assess the pharmacophore structural Read More

A series of nineteen 2-aryl-4H-chromen-4-one derivatives 2a-2s were synthesized and evaluated for their antiviral activity against Chikungunya virus (LR2006_OPY1) in Vero cell culture by CPE reduction assay. Three compounds 2a, 2b and 2g, were found to be active at concentration of (IC50) 0.44 μM, 0.45 μM and 2.02 μM, respectively. Compounds having heterocyclic ring 2a and 2b at the 2nd position of the chromenon Read More

Atherosclerosis is a fatal disease for decades, which was thought to be the basis onset of many other cardiovascular diseases. Its pathogenesis is complex, mainly for the chronic vascular inflammation symptoms caused by abnormal lipid metabolism. Inflammation has been recognized as the pivotal role during every step of atherosclerosis. In view of the complication of its pathogenic process, the multi-target medication some Read More

Frequent emergence of influenza virus strains resistant to current neuraminidase inhibitors is a global threat and demands for the discovery of new potent inhibitors. Virtual screening techniques have proved to be an effective approach in drug discovery. In this study, we present an approach to further enhance the potency of the typical pharmacophore-based virtual screening method by incorporating a MM/GBSA per-residue en Read More

Yellow fever is a major problem associated with the health particularly in the Africa and South America region. In last few years scientist focus on in silico approach before synthesizing a compound to accelerate the drug discovery process. In the present study a series of 20 compounds of imidazole-4, 5- and pyrazine-2,3- dicarboxamides derivatives having anti yellow fever activity were subjected QSAR analysis using 2D Pa Read More

P. carinii dihydrofolate reductase (PcDHFR) inhibitors are used for the treatment of P. carinii pneumonia (PCP) in humans with acquired immunodeficiency syndrome (AIDS). Translocation comparative molecular field vector analysis (Topomer CoMFA) 3D-QSAR and molecular docking were applied for a series of pyrimidine derivatives. 64 Pyrimidine derivatives were analyzed and the relationship between the structures Read More

A series of aminoguanidine derivatives bearing a 1,3,4-oxadiazole or piperazine moiety has been synthesized and fully characterized together with a series of 3-amino-1,2,4-triazole derivatives, and the resulting compounds were evaluated for their anti-bacterial activity. Most of these compounds showed broad-spectrum antibacterial activities against both Gram-positive and Gram-negative bacteria with minimum inhibi Read More

The synthesis of new hybrid compounds containing several heterocyclic groups namely norfloxacine, 1,2,4-triazole, 1,3,4-oxadiazole, piperazine, morpholine, thiomorpholine, 1,3,4- thiadiazole etc. was performed by conventional and successfully optimized microwave assisted techniques. The effect of acid catalyst on one pot tricomponent Mannich reaction was investigated as well. The structures of newly synthesized compoun Read More

Facile synthesis of natural aurones, rugaurone A (1a), gramflavonoid A (1b) and their novel derivatives (1c-1o) is accomplished in good to high yields with exceptional Z-selectivity (≥ 97%) from the commercially available starting materials. Herein, practically improved method was developed for the synthesis of common key intermediate, 5,6-dimethoxybenzofuran-3(2H)-one (5). Later, their nitric oxide (NO) producti Read More

A kind of novel hybrid particles (ZCa: Zein/CaCO3) for delivering water-soluble drugs have been prepared by solvent-nonsolvent phase separation method. The obtained ZCa hybrid particles were characterized by DLS, FT-IR spectra and SEM. ZCa hybrid particles have favorable dispersibility. The particle size and shape could be controlled by Zein/CaCO3 mass ratio, with the average size of ZCa hybrid particles being close to 2 Read More