Computer-aided drug design usescomputational chemistryto discover, enhance, or study drugs and related biologically active molecules. The most fundamental goal is to predict whether a given molecule will bind to a target and if so how strongly. Molecular mechanics or molecular dynamics are most often...
particular application. Furthermore, it enables the incorporation of desired physical and chemical properties into the generation of output molecules. This study introduces the prospective application of DRAGONFLY to structure-based de novo design, specifically for the generation of ligands with desired bi...
Based on this, the bibliometric statistical method was used in this study; the CBM, Wanfang Data, Pubmed, Web of Science, Cochrane, CNKI, and Vip Information Chinese journal service platform were selected as the search databases; and the research trends of novel routes of administration were an...
Integration of these two methods in a drug discovery study can provide better and more extensive information in the modeling of innovative drug candidates against various diseases. This can be observed in a recent computational study involving the transient receptor potential vanilloid type 1 (TRPV1)...
Flowchart of the drug repositioning procedure devised in this study. For protein sequences from DrugBank and Orphanet (a), template-based structure modeling is conducted witheThread to construct 3D models (b). Protein models are subsequently annotated byeFindSite with drug-binding sites (c). A si...
a screen using the same library as our study – LOPAC – has identified trovafloxacin as a potent inhibitor of pannexin channels. These channels have been involved in a broad range of functions from neutrophil activation to vasoconstriction and neurological disorders31. We show here that trovafloxacin...
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Although putative D-alanyl-D-alanine carboxypeptidase was related to peptidoglycan biosynthesis pathway, the unsuccessful prediction of the structure led to exclusion of the protein from virtual docking study. Also, 4PYT was the only template structure that contained co-enzyme bound in the crystal ...
The environmental context associated with previous drug consumption is a potent trigger for drug relapse. However, the mechanism by which neural representations of context are modified to incorporate information associated with drugs of abuse remains unk
We have demonstrated that the drug-templated silica self-assembly produced particles with significantly higher loading of antimicrobial drug that traditionally synthesized particles, and therefore the hypothesis of the study that OCT-templated silica mesostructured particles will contain significantly higher drug...