Results 11 to 20 of about 109,425 (326)
Molecular Docking Simulations for Macromolecularly Imprinted Polymers [PDF]
Industrial & Engineering Chemistry Research, 2011 Molecularly imprinted polymers are fully synthetic antibody mimics prepared via the crosslinking of organic monomers in the presence of an analyte. This general procedure is now well developed for small molecule templates; however, attempts to extend the same techniques to the macromolecular regime have achieved limited success to date.
David R, Kryscio +3 more
openaire +2 more sources
Molecular Docking Study of Caffeic Acid as Acetylcholinesterase Inhibitor
Journal of Food and Pharmaceutical Sciences, 2023 Acetylcholinesterase (AChE) receptor is a receptor that has been widely used as a potential drug target for Alzheimer's disease. Caffeic acid is a phenolic compound that had been experimentally proven to be an inhibitor of AChE.
Stephanus Satria Wira Waskitha +2 more
doaj +1 more source
Frontiers in Medical Technology, 2022 This research aims to find out whether the 1, 2, 4-triazine and its derivatives have antifungal effects and can protect humans from infection with Candida albicans.
Abhishek Kumar Verma +8 more
doaj +1 more source
Molecular docking and dynamic simulations of benzimidazoles with beta-tubulins [PDF]
Bioinformation, 2021 It is of interest to document the molecular docking and dynamic simulations of benzimidazoles with beta-tubulins in the context of anthelmintic activity. We document the compound BI-02 (2-(3,4-dimethyl phenyl)-1H-1,3-benzimidazole (BI-02) with optimal bindig features compared to the standard molecule albendazole (7.0 Kcal/mol) with binding energy -8.50
Rao, Chennu Maruthi Malya Prasada +8 more
openaire +2 more sources
A combined computational-experimental approach to define the structural origin of antibody recognition of sialyl-Tn, a tumor-associated carbohydrate antigen. [PDF]
, 2018 Anti-carbohydrate monoclonal antibodies (mAbs) hold great promise as cancer therapeutics and diagnostics. However, their specificity can be mixed, and detailed characterization is problematic, because antibody-glycan complexes are challenging to ...
Amon, Ron +12 more
core +2 more sources
Data in Brief, 2016 Entamoeba histolytica is the protozoan agent responsible for human amoebiasis. Trophozoites are highly phagocytic cells and the lysobisphosphatidic acid (LBPA) is involved in endocytosis.
Silvia Castellanos-Castro +2 more
doaj +1 more source
Molecules, 2022 Current drug discovery involves finding leading drug candidates for further development. New scientific approaches include molecular docking, ADMET studies, and molecular dynamic simulation to determine targets and lead compounds.
Ibrahim Ahmed Shaikh +10 more
doaj +1 more source
Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis [PDF]
, 2015 Aim: Molecular dynamics simulations and normal mode analysis are well-established approaches to generate receptor conformational ensembles (RCEs) for ligand docking and virtual screening.
David Perahia +10 more
core +4 more sources
Insilico study of stigmasterol extracted from pluchea indica as antiferility in men [PDF]
, 2023 Docking is a method to predict the strength of the interaction between the receptor and the ligand based on the binding affinity value. The docking carried out in this study is a specific docking with a grid box imitating the bond between AR and ...
Fatmawati, Diani +4 more
core +1 more source
Non-bisphosphonate inhibitors of isoprenoid biosynthesis identified via computer-aided drug design. [PDF]
, 2011 The relaxed complex scheme, a virtual-screening methodology that accounts for protein receptor flexibility, was used to identify a low-micromolar, non-bisphosphonate inhibitor of farnesyl diphosphate synthase.
Cao, Rong +7 more
core +2 more sources