Over expression of Protein kinase (CK2) suppresses apoptosis induced by a variety of agents, whereas down-regulation of CK2 sensitizes cells to induction of apoptosis. In this study, we have built quantitative structure activity relationship (QSAR) models, which were trained and tested on experimentally verified 38 enzyme׳s inhibitors having inhibitory value IC50 in µM. These inhibitors were do...

Purpose: The purpose of this study was to explore a possible mechanism of eye irritation by constructing a corresponding general quantitative structure-activity relationship (QSAR) model using a genetic algorithm. The model was derived from a subset of diverse chemical structures found in the Draize eye irritation ECETOC data set. Methods: Molecular dynamic simulation (MDS) was used to generate...

A case study of toxicity of (benzo)triazoles ((B)TAZs) to the algae Pseudokirchneriella subcapitata is used to discuss some problems and solutions in QSAR modeling, particularly in the environmental context. The relevance of data curation (not only of experimental data, but also of chemical structures and input formats for the calculation of molecular descriptors), the crucial points of QSAR mo...

In continuing with the research program initiated by Llored and Harré of exploring the part/whole (mereological) discourses of chemistry, we analyse Quantitative Structure-Activity Relationships (QSAR) studies, which are widespread approaches for modeling substances’ properties. The study is carried out by analyzing a particular QSAR model, and it is found that different mereologies are needed:...

In this contribution, the advantages and limitations of two computational techniques that can be used for the investigation of nanoparticles activity and toxicity: classic nano-QSAR (Quantitative Structure-Activity Relationships employed for nanomaterials) and 3D nano-QSAR (three-dimensional Quantitative Structure-Activity Relationships, such us Comparative Molecular Field Analysis, CoMFA/Compa...

1-[4-(2-Alkylaminoethoxy) phenylcarbonyl]-3,5-bis(arylidene)-4-piperidones are a novel class of potent cytotoxic agents. These compounds demonstrate low micromolar to submicromolar IC50 values against human Molt 4/C8 and CEM T-lymphocytes and murine leukemia L1210 cells. In this study, a comparative QSAR investigation was performed on a series of 3,5-bis (arylidene)-4-piperidones using differen...

A Quantitative Structure Activity Relationship (QSAR) study has been an attempted on a series of 88 N-aryl derivatives which display varied inhibitory activity towards both acetylcholinesterase (AChE) and butyrylcholinesterase (BChE), targets in Alzheimer's drug discovery. QSAR models were derived for 53 and 61 compounds for each target, respectively, with the aid of genetic function approximat...

Two series of farnesyltransferase (FTase) inhibitors were grouped and their antimalarial activities modeled by means of multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR). A reliable model was achieved, with r for calibration, external prediction and leave-one-out cross-validation of 0.96, 0.87 and 0.83, respectively. Therefore, biological activities ...

The urgent need of neuraminidase inhibitors (NI) has provided an impetus for understanding the structure requisite at molecular level. Our search for selective inhibitors of neuraminidase has led to the identification of pharmacophoric requirements at various positions around acyl thiourea pharmacophore. The main objective of present study is to develop selective NI, with least toxicity and dru...

Drug resistance to existing antibiotics poses alarming threats to global public health, which inspires heightened interests in searching for new antibiotics, including antimicrobial peptides (AMPs). Accurate prediction of antibacterial activities of AMPs may expedite novel AMP design and reduce the costs and efforts involved in laboratory screening. In the present study, a novel quantitative pr...