Water sites improve docking prediction for hydrophilic drugs
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Molecular docking study of anti-viral FDA-approved drugs as novel entry and replication Ebola viral inhibitors
Background & Objective: Because of the reported high ability of virulence and the lack of appropriate drug of Ebola virus during the last decades, many investigations have been accomplished regarding discovery and the introduction of anti-Ebola drugs. The aim of this research was the bioinformatical study of entry and replication of Ebola viral inhibition by drug repurposing. Materials & Method...
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Disposition and transportation of anticancer drugs by human serum albumin (HSA) affects their bioavailability, distribution and elimination. In this study, the interaction of a set of anticancer drugs with HSA was investigated by molecular dynamics and molecular docking simulations. The drugs' activities were analyzed according to their docking scores, binding sites and structural descriptors. ...
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The formulation of hydrophobic drugs for oral drug delivery is challenging due to poor solubility, poor dissolution and poor wetting of these drugs. Consequently, the aim of this study was to improve the dissolution of a model poorly water soluble drug, ibuprofen. Microparticles containing ibuprofen were produced by spray drying and spray chilling technology in the absence/presence of a ...
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MOTIVATION Water molecules are key players for protein folding and function. On the protein surface, water is not placed randomly, but display instead a particular structure evidenced by the presence of specific water sites (WS). These WS can be derived and characterized using explicit water Molecular Dynamics simulations, providing useful information for ligand binding prediction and design. H...
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تاریخ انتشار 2015