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 series of 42 Pyrazolo[4,3-h]quinazoline-3-carboxamides as multi-cyclin-dependent kinase inhibitors regarded as promising antitumor agents to complement the existing therapies, was subjected to a three-dimensional quantitative activity relationship (3D QSAR). Different QSAR methods, comparative molecular field analysis (CoMFA), CoMFA region focusing, and comparative molecular similarity indice...

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...

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,...

Several small-molecule CDK inhibitors have been identified, but none have been approved for clinical use in the past few years. A new series of 4-[(3-hydroxybenzylamino)-methylene]-4H-isoquinoline-1,3-diones were reported as highly potent and selective CDK4 inhibitors. In order to find more potent CDK4 inhibitors, the interactions between these novel isoquinoline-1,3-diones and cyclin-dependent...

Topoisomerase I is important for DNA replication and cell division, making it an attractive drug target for anticancer therapy. A series of indenoisoquinolines displaying potent Top1 inhibitory activity in human renal cell carcinoma cell line SN12C were selected to establish 3D-QSAR models using CoMFA and CoMSIA methods. Internal and external cross-validation techniques were investigated, as we...

Selective S1P(1) receptor agonists have therapeutic potential to treat a variety of immune-mediated diseases. A series of 2-imino-thiazolidin-4-one derivatives displaying potent S1P(1) receptor agonistic activity were selected to establish 3D-QSAR models using CoMFA and CoMSIA methods. Internal and external cross-validation techniques were investigated as well as some measures including region ...