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Discovery of new butyrylcholinesterase inhibitors via structure-based virtual screening
(Taylor and Francis Ltd., 2019)
Butyrylcholinesterase (BChE) plays an important role in the progression of the Alzheimer’s disease. In this study, we used a structure-based virtual screening (VS) approach to discover new BChE inhibitors. A ligand database ...
Druggability analysis and classification of protein tyrosine phosphatase active sites
(Dove Medical Press Ltd., 2016)
Protein tyrosine phosphatases (PTP) play important roles in the pathogenesis of many diseases. The fact that no PTP inhibitors have reached the market so far has raised many questions about their druggability. In this ...
Computer-aided discovery of antimicrobial agents as potential enoyl acyl carrier protein reductase inhibitors
(University of Benin, 2017)
Purpose: To perform a virtual screening for a set of drug-like ligand library against the Staphylococcus aureus enoyl acyl carrier protein reductase, saFabI. Methods: The virtual screening was conducted based on a previously ...
Identification of new inhibitors of Mdm2-p53 interaction via pharmacophore and structure-based virtual screening
(Dove Medical Press Ltd., 2018)
Background: The tumor suppressor protein p53 plays an important role in preventing tumor formation and progression through its involvement in cell division control and initiation of apoptosis. Mdm2 protein controls the ...
Comparative Molecular Dynamics Simulation of Aggregating and Non-Aggregating Inhibitor Solutions: Understanding the Molecular Basis of Promiscuity
(John Wiley and Sons Ltd., 2018)
The presence of false positives in enzyme inhibition assays is a common problem in early drug discovery, especially for compounds that form colloid aggregates in solution. The molecular basis of these aggregates could not ...