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Inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) is considered a promising strategy for the treatment of Alzheimer's disease (AD). This research project aims to provide a comprehensive knowledge of newly synthesized coumarin analogues with anti-AD potential. In the present work a series of 3-thiadiazolyl- and(More)
AIM To characterize the structural features of quinazoline-based Aurora B inhibitors that influence its inhibitor activity. METHODS Two geometrical methods, Method 1 and Method 2, were used to develop the 3D-QSAR models. The most active ligand was used as the template for the alignment of all the ligands in Method 1, and a conformer of the cocrystal(More)
The efficient application of nitrogenous fertilizers is urgently required, as their excessive and inefficient use is causing substantial economic loss and environmental pollution. A significant amount of applied nitrogen in agricultural soils is lost as nitrous oxide (N2O) in the environment due to the microbial denitrification process. The widely(More)
1. Background and purpose of the project, relationship of the project with other projects Structure based virtual screening of small molecule compound libraries has been proven as an efficient methodology in drug discovery. Furthermore structure based virtual screening combined with experimental screening is a very powerful strategy to discover drug-like(More)
HONORS AND AWARDS  In " GPCR DOCK 2010 " assessment competition, we successfully modeled the dopamine D3 receptor and predicted the binding pose of its antagonist before the release of its X-ray crystallographic structure. The experimental procedure and results has been published in " Structure (Cell press) ".  UST best student award: A fellowship for(More)
1. Background and purpose of the project, relationship of the project with other projects Structure based virtual screening of drug like libraries has already been proved to be an efficient technology in hit discovery. Furthermore structure based virtual screening was integrated with experimental screening providing drug like hits for large variety of(More)
In this paper, we establish various inequalities for some differ-entiable mappings that are linked with the illustrious Hermite-Hadamard integral inequality for mappings whose derivatives are (h−(α, m))-convex.The generalized integral inequalities contribute some better estimates than some already presented. The inequalities are then applied to numerical(More)
Research by other investigators has established that insulin-like growth factor-1 receptor (IGF-1R) is a key oncological target, and that derivatives of 1, 3-disubstituted-imidazo[1,5-alpha] pyrazine are potent IGF-1R inhibitors. In this paper, we report on our three-dimensional quantitative structure activity relationship (3D-QSAR) studies for this series(More)
Isothiazole carboxamidine compounds are potent ATP competitive Chk2 inhibitors. A series of compounds with Chk2 inhibitory activity were taken from literature and different 3D-QSAR models have been generated with Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA). In first scheme LB-QSAR models were(More)
Insulin-like growth factor-1 receptor (IGF-1R) has proven as a key oncology target. Recently derivatives of 1,3-disubstituted-imidazo[1,5-alpha] pyrazine have been found as potent IGF-IR inhibitors. Three dimensional quantitative structure activity relationship (3D-QSAR) studies have been performed for this series of compounds and validity of 3D-QSAR models(More)
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