Combinatorial Chemistry & High Throughput Screening - Volume 18, Issue 4, 2015

From a virtual screening campaign, a number of artificial and natural sweeteners were predicted as potential anticonvulsant agents with protective effects in the seizure animal model Maximal Electroshock Seizure (MES) test. In all cases, the predictions were experimentally confirmed in the aforementioned preclinical seizure model. The article reviews and expands previous reports from our group on anticonvulsant activity of Read More

GPCRs are ubiquitous in most of the organs of the human body. These receptors were found to be the important targets to attenuate inflammation, cancer, cardiac dysfunction, diabetes, etc. The advanced technologies employed on GPCRs provided an opportunity to understand the physiological process of various diseases. Recently, GPCRs were viewed as viable therapeutic targets to deliver safer and more efficacious drug. In th Read More

Quantitative structure-activity relationships (QSARs) were developed, for cellular uptake of nanoparticles (NPs) of the same iron oxide core but with different surface-modifying organic molecules, based on linear and non-linear (epsilon support vector regression (ε-SVR)). A linear QSAR provided high prediction accuracy of R2=0.751 (coefficient of determination) using 11 descriptors selected from an initial pool of 184 descriptors Read More

The theoretical predictions of endpoints related to nanomaterials are attractive and more efficient alternatives for their experimental determinations. Such type of calculations for the "usual" substances (i.e. non nanomaterials) can be carried out with molecular graphs. However, in the case of nanomaterials, descriptors traditionally used for the quantitative structure - property/activity relationships (QSPRs/QSARs) do Read More

Virtual screening encompasses a wide range of computational approaches aimed at the high-throughput, cost-efficient exploration of chemical libraries or databases to discover new bioactive compounds or novel medical indications of known drugs. Here, we have performed a systematic comparison of the performance of a large number of 2D and 3D ligand-based approaches (2D and 3D similarity, QSAR models, pharma Read More

Cathepsin B is a cysteine protease that belongs to the papain superfamily. Malfunctions related to cathepsin B can lead to inflammation and cancer. Via an integrated in silico approach, this study is aimed to identify novel Michael acceptors-type compounds that can irreversibly inhibit cathepsin B enzyme via covalent bond formation with the active site cysteine residue. Here, we report the first account of covalent docking approac Read More

Exploring molecular imaging agents against the beta amyloid (Aβ) plaques for an early detection of Alzheimer’s disease (AD) is one of the emerging research areas in medicinal chemistry. In the present in-silico study, a congeneric series of 44 imaging agents, including 17 positron emission tomography (PET) and 27 single photon emission computed tomography (SPECT) imaging agents, was utilized to understand the structu Read More

The use of long-term animal studies for human and environmental toxicity estimation is more discouraged than ever before. Alternative models for toxicity prediction, including QSAR studies, are gaining more ground. A recent approach is to combine in vitro chemical profiling and in silico chemical descriptors with the knowledge about toxicity pathways to derive a unique signature for toxicity endpoints. In this study we inv Read More