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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 ...
Computer-aided approaches reveal trihydroxychroman and pyrazolone derivatives as potential inhibitors of SARS-CoV-2 virus main protease
(Sciendo, 2021)
COVID-19 was declared a pandemic by the World Health Organization (WHO) in March 2020. The disease is caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The aim of this study is to target the SARS-CoV-2 ...
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 ...
Characterization of human serum albumin's interactions with safranal and crocin using multi-spectroscopic and molecular docking techniques
(Elsevier B.V., 2019)
Interaction mechanisms of human serum albumin (HSA) with safranal and crocin were studied using UV–Vis absorption, fluorescence quenching and circular dichroism (CD) spectroscopies as well as molecular docking techniques. ...
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 ...
Controlled release of pyrimidine compound using polymeric coated ZIF-8 metal-organic framework as glucagon-like peptide-1 receptor agonist carrier
(MDPI AG., 2020)
This work demonstrates synthetic strategies for the incorporation of a synthesized pyrimidine glucagon-like peptide-1 (GLP-1) agonist into alginate-coated ZIF-8. The prepared pyrimidine GLP-1 agonist used for the treatment ...
Activation of the GLP-1 receptor by chloropyrimidine derivatives
(Elsevier B.V., 2021)
The anti-diabetic activities of a series of chloropyrimidine derviatives 2a-k and 4a-k were investigated after they were designed, synthesized, and docked against the GLP-1 receptor target. In comparison to exenatide, which ...
Allosteric Binding Sites of the SARS-CoV-2 Main Protease: Potential Targets for Broad-Spectrum Anti-Coronavirus Agents
(Dove Medical Press Ltd, 2022)
The current pandemic caused by the COVID-19 disease has reached everywhere in the world and has affected every aspect of our lives. As of the current data, the World Health Organization (WHO) has reported more than 300 ...