Comparative Molecular Field Analysis (CoMFA) has been used to develop three-dimensional quantitative structure-property relationship (3D-QSPR) models for the fusion enthalpy at the melting point (Delta(fus)H(m)(T(fus))) of a representative set of polychlorinated biphenyls (PCBs). Various alignment schemes, such as inertial, as is, atom fit, and field fit, were used in this study to evaluate the...

Comparative Molecular Field Analysis (CoMFA) methods were used to produce a 3D-QSAR model that correlated the catalytic efficiency of rat hepatic aryl sulfotransferase (AST) IV, expressed as log(k(cat)/K(m)), with the molecular structures of its substrates. A total of 35 substrate molecules were used to construct a CoMFA model that was evaluated on the basis of its leave-one-out cross-validated...

Computer assisted quantitative structure-activity studies using comparative molecular field analysis (CoMFA) were performed on a series of alkylamides that induce cell differentiation. The series included alkylformamides, alkylacetamides, alkylureas, and substituted hexyl analogues of acetamide. The biological activity studied for correlation with structure was the ability of each compound to i...

Comparative molecular field analysis (CoMFA) which is a three-dimensional quantitative structure activity relationship (3D-QSAR) technique was performed on 1,3,4-thiadiazole derivatives having anti-inflammatory activity. This study was performed using 28 compounds, in which the CoMFA model was developed using a training set of 25 compounds. Three compounds (selected at randomly served as a test...

Three-dimensional quantitative structure-activity relationship (3D-QSAR) models have been constructed using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for a series of structurally related steroidal alkaloids as butyrylcholinesterase (BuChE) inhibitors. Docking studies were employed to position the inhibitors into the BuChE act...

To provide an objective QSAR methodology that might accelerate lead optimization, the CoMFA and topomer technologies have been merged, with surprisingly good results. A series of input structures are each broken into two or more fragments at central acyclic single bonds, while removing any core fragment structurally common to the entire series. Standard topomer 3D models are automatically const...

One of the most applied methods in drug industry for development of new drugs is 3D-QSAR methodology. As p38-mitogen-activated protein kinase (p38-MAPK) plays a crucial role in regulating the production of such proinflammatory cytokines as tumor necrosis factor-α (TNF-α) and interleukin-1, emerging as an attractive target for new anti-inflammatory agents, we used a 3D-QSAR based method of Compa...

In the current work, three-dimensional QSAR studies for one large set of quinazoline type epidermal growth factor receptor (EGF-R) inhibitors were conducted using two types of molecular field analysis techniques: comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). These compounds belonging to six different structural classes were randomly...

Endocrine disruptors (EDs) have a variety of adverse effects in humans and animals. About 58,000 chemicals, most having little safety data, must be tested in a group of tiered assays. As assays will take years, it is important to develop rapid methods to help in priority setting. For application to large data sets, we have developed an integrated system that contains sequential four phases to p...

Iron and vitamin A deficiencies in childhood are public health problems in the developing world. Introduction of cereal-based complementary foods, that are often poor sources of both vitamin A and bioavailable iron, increases the risk of deficiency in young children. Alternative foods with higher levels of vitamin A and bioavailable iron could help alleviate these micronutrient deficiencies. Th...