a series of 42 pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinaseinhibitors regarded as promising antitumor agents to complement the existing therapies, wassubjected to a three-dimensional quantitative activity relationship (3d qsar). different qsarmethods, comparative molecular field analysis (comfa), comfa region focusing, andcomparative molecular similarity indices an...

A series of 42 Pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinaseinhibitors regarded as promising antitumor agents to complement the existing therapies, wassubjected to a three-dimensional quantitative activity relationship (3D QSAR). Different QSARmethods, comparative molecular field analysis (CoMFA), CoMFA region focusing, andcomparative molecular similarity indices an...

3D-QSAR studies namely CoMFA, CoMFA region focusing and CoMSIA have been carried out on a series (36 compounds) of HIV-1 entry inhibitors. An alignment rule for the compounds was defined using Distill in SYBYL 7.3. Models were validated using a data set obtained by dividing the data set into a training set and test set using hierarchical clustering, based on the CoMFA fields and biological acti...

A three-dimensional quantitative structure activity relationship (3D-QSAR) study using comparative molecular field analysis (CoMFA) method was performed on 2,5-disubstituted1,3,4-thiadiazole derivatives as diuretic agents. This study was performed using 40 compounds, in which the CoMFA model was developed using a training set of 30 compounds. Ten compounds (selected at randomly served as a test...

Three-dimensional quantitative structure--property relationship (3D-QSPR) models have been constructed using comparative molecular field analysis (CoMFA) to correlate the sublimation enthalpies at 298.15 K of a series of polychlorinated biphenyls (PCBs) with their CoMFA-calculated physicochemical properties. Various alignment schemes, such as atom fit, as is, and inertial were employed in this ...

Comparative Molecular Field Analysis (CoMFA) is a mainstream and down-to-earth 3D QSAR technique in the coverage of drug discovery and development. Even though CoMFA is remarkable for high predictive capacity, the intrinsic data-dependent characteristic still makes this methodology certainly be handicapped by noise. It's well known that the default settings in CoMFA can bring about predictive Q...

The present study describes the implementation of comparative molecular field analysis (CoMFA) to develop two 3D-QSAR (quantitative structure-activity relationship) models (CoMFA models 1 and 2) of the cannabimimetic (aminoalkyl)indoles (AAIs) for CB1 cannabinoid receptor binding affinity, based on pKi values measured using radioligand binding assays that displace two different agonist ligands,...

A set of diphenyl ether herbicides [1] was examined with Comparative Molecular Field Analysis (CoMFA) using standard steric and electrostatic ®elds and alternative frontier orbitals as 3-D ®elds to explain observed Protoporphyrinogen oxidase (PPO) enzyme inhibition. Signi®cant CoMFA models were obtained utilizing standard CoMFA and the LUMO ®eld both together and separately. These ®ndings suppo...

BACKGROUND Cereal-based complementary foods from non-malted ingredients form a relatively high viscous porridge. Therefore, excessive dilution, usually with water, is required to reduce the viscosity to be appropriate for infant feeding. The dilution invariably leads to energy and nutrient thinning, that is, the reduction of energy and nutrient densities. Carbohydrate is the major constituent o...

The Protein Digestibility Corrected Amino Acid Score (PDCAAS) of sweetpotato-based complementary foods (OFSP ComFa and CFSP ComFa) and cereal-based infant products (Weanimix and Cerelac) was assessed using 3 wk-old male Sprague Dawley rats weighing between 53-67 g as a model for human infants. Also, the effect of consumption of the infant formulations on lean mass, bone mass content and fat mas...