Pyridazinone and pyridinone analogs were reported as a novel class of inhibitors of genotype 1 HCV NS5B polymerase. Here we report a receptor based 3D QSAR (quantitative structure-activity relationship) for set of 100 molecules. Receptor binding conformation of the molecule gives an added advantage to understand ligand receptor interactions required for bioactivity. Induced-fit docking approach...

Benzimidazole derivatives, especially 2-phenylbenzimidazole with various substituents on the C-5, C-2 and C-6 positions, are so important in pharmaceutical chemistry. Multiple linear regression was applied to predict activity of 27 novel derivatives as anticancer agents. At first, we made an effort create a QSAR model for selected series density functional theory molecular docking descriptors. ...

In this work, 3D model of D2 dopamine receptor was determined by comparative homology modeling program MODELLER. The computed model's energy was minimized and validated using PROCHECK and Errat tool to obtain a stable model structure and was submitted in Protein Model Database (PMDB-ID: PM0079251). Stable model was used for molecular docking against Risperidone and their 15 derivatives using Au...

Article history: Received on: 13/11/2014 Revised on: 04/12/2014 Accepted on: 22/01/2015 Available online: 27/02/2015 In present study a series of 2,4-disubstituted thiazole derivatives was synthesized and evaluated for their in vitro antibacterial and antifungal activities against B. subtilis, E. coli, S. aureus, C. albicans and A. niger by tube dilution method. The analysis of antimicrobial ac...

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...

Cancer is a significant world health problem for which efficient therapies are in urgent demand. c-Src has emerged as an attractive target for drug discovery efforts toward antitumor therapies. Toward this target several series of c-Src inhibitors that showed activity in the assay have been reported. In this article, 3D-QSAR models have been built with 156 anilinoquinazoline and quinolinecarbon...

interference with microtubule polymerization results in cell cycle arrest leading to cell death. colchicine is a well-known microtubule polymerization inhibitor which does so by binding to a specific site on tubulin. a set of 3',4'-bis (substituted phenyl)-4'h-spiro[indene-2,5'-isoxazol]-1(3h)-one derivatives with known antiproliferative activities were evaluated for their t...

background hymenodictyon excelsum is a medicinal plant traditionally used for tumor treatment as it contains phytochemicals of anthraquinone and coumarin class. objectives the aim of the present study was to unfold the therapeutic value of selected phytocompounds of hymenodictyon excelsum in prostate cancer. materials and methods eight phytochemicals were selected based on the literature search...

an important property that has been extensively studied in quantitative structure activityrelationship (qsar) is the chromatographic retention index. qsar study is suggested for theprediction of retention index of alkanes and alkenes compounds. modeling of the retention indexof alkanes and alkenes compounds as a function of molecular structures was established bydifferent chemometrics methods. ...

Aldehyde dehydrogenase 1 (ALDH1) is reported as a biomarker for identifying some cancer stem cells, and down-regulation or inhibition of the enzyme can be effective in anti-drug resistance and a potent therapeutic for some tumours. In this paper, the inhibitory activity, mechanism mode, molecular docking and 3D-QSAR (three-dimensional quantitative structure activity relationship) of curcumin an...