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
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
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
A real-time proximity querying algorithm for haptic-based molecular docking [PDF]
, 2014 Intermolecular binding underlies every metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs.
Bayazit +44 more
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SUR1 Receptor Interaction with Hesperidin and Linarin Predicts Possible Mechanisms of Action of Valeriana officinalis in Parkinson. [PDF]
, 2016 Parkinson's disease (PD) is one of the most common neurodegenerative disorders. A theoretical approach of our previous experiments reporting the cytoprotective effects of the Valeriana officinalis compounds extract for PD is suggested.
Andrade, Bruno +7 more
core +4 more sources
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
Design, synthesis and biological evaluation of 1,3-dihydroxyxanthone derivatives: Effective agents against acetylcholinesterase [PDF]
, 2017 The present work concerns the rational design and development of new inhibitors of acetylcholinesterase (AChE) based on the privileged xanthone scaffold.
Accordino, Sebastian Roberto +5 more
core +1 more source
Discovery of orexant and anorexant agents with indazole scaffold endowed with peripheral antiedema activity [PDF]
, 2019 CB1 receptors and endocannabinoids are integrated components of neuronal networks controlling different organism’s functions, such as appetite and food intake in the hypothalamus.
Dimmito, Marilisa P. +7 more
core +2 more sources