Results 51 to 60 of about 629,692 (340)

Exploring the SARS-CoV-2 Proteome in the Search of Potential Inhibitors via Structure-Based Pharmacophore Modeling/Docking Approach

Computation, 2020
To date, SARS-CoV-2 infectious disease, named COVID-19 by the World Health Organization (WHO) in February 2020, has caused millions of infections and hundreds of thousands of deaths.
Giulia Culletta, Maria Rita Gulotta, Ugo Perricone, Maria Zappalà, Anna Maria Almerico, Marco Tutone   +5 more
doaj   +1 more source

Structure‐forward targeting of claudins with synthetic binders

FEBS Letters, EarlyView.
Claudins form the paracellular barriers between epithelial and endothelial tissues at tight junctions and are targets for molecular binders with the goal of modulating barrier permeability. Claudin‐binding molecules are relevant in drug delivery or in altering claudin interactions with disease‐causing proteins.
Alex J. Vecchio
wiley   +1 more source

Protein Docking mit weichen Volumenmodellen [PDF]

, 2003
Neumann S. Soft volume models for protein-protein docking. Bielefeld (Germany): Bielefeld University; 2003.Der Begriff "Protein Docking" beschreibt die Frage, ob und wie zwei gegebene Proteine interagieren, ausgehend von der 3D Struktur.
Neumann, Steffen
core  

Exploration of Chemical Diversity and Antitrypanosomal Activity of Some Red Sea-Derived Actinomycetes Using the OSMAC Approach Supported by LC-MS-Based Metabolomics and Molecular Modelling

Antibiotics, 2020
In the present study, we investigated the actinomycetes associated with the Red Sea-derived soft coral Sarcophyton glaucum in terms of biological and chemical diversity. Three strains were cultivated and identified to be members of genera Micromonospora,
Noha M. Gamaleldin, Walid Bakeer, Ahmed M. Sayed, Yara I. Shamikh, Ahmed O. El-Gendy, Hossam M. Hassan, Hannes Horn, Usama Ramadan Abdelmohsen, Wael N. Hozzein   +8 more
doaj   +1 more source

Design, synthesis, anti-inflammatory evaluation, and molecular modelling of new coumarin-based analogs combined curcumin and other heterocycles as potential TNF-α production inhibitors via upregulating Nrf2/HO-1, downregulating AKT/mTOR signalling pathways and downregulating NF-κB in LPS induced macrophages

Journal of Enzyme Inhibition and Medicinal Chemistry, 2023
Persistent inflammation contributes to various inflammatory conditions. Inflammation-related diseases may be treated by inhibiting pro-inflammatory mediators and cytokines.
Lina M. A. Abdel Ghany, Botros Y. Beshay, Amal M. Youssef Moustafa, Ali Hassan Ahmed Maghrabi, Eman Hussain Khalifa Ali, Rasha Mohammed Saleem, Islam Zaki, Noha Ryad   +7 more
doaj   +1 more source

Discerning protein pools by selective staining with self‐labeling tags

FEBS Letters, EarlyView.
Cell surface proteins have an intra‐ and extracellular pool. Combining genetic fusion to self‐labeling tags that can be addressed with small molecule fluorophores allows separating these pools. We highlight recent developments and techniques for state‐of‐the‐art interrogation of cell surface proteins in the complex tissue setting.
Kati Fischermanns, Johannes Broichhagen
wiley   +1 more source

Stereo Camera-based Free Space Estimation for Docking in Urban Waters [PDF]

Modeling, Identification and Control
Operating in urban waters with an autonomous vessel can be challenging. The autonomous vessel must be able to react quickly and detect obstacles to avoid collisions and risky maneuvers.
Trym A. Nygård, Nicholas Dalhaug, Rudolf Mester, Edmund Brekke, Annette Stahl   +4 more
doaj   +1 more source

Docking and QSAR of Aminothioureas at the SARS-CoV-2 S-Protein–Human ACE2 Receptor Interface

Molecules, 2020
Docking of over 160 aminothiourea derivatives at the SARS-CoV-2 S-protein–human ACE2 receptor interface, whose structure became available recently, has been evaluated for its complex stabilizing potency and subsequently subjected to quantitative ...
Wojciech Płonka, Agata Paneth, Piotr Paneth   +2 more
doaj   +1 more source

Attracting Cavities 2.0: Improving the Flexibility and Robustness for Small-Molecule Docking

Journal of Chemical Information and Modeling, 2023
Molecular docking is a computational approach for predicting the most probable position of a ligand in the binding site of a target macromolecule. Our docking algorithm Attracting Cavities (AC) has been shown to compare favorably to other widely used ...
U. Röhrig, Mathilde Goullieux, Marine Bugnon, V. Zoete   +3 more
semanticscholar   +1 more source

The Shewanella oneidensis Fic enzyme SoFic targets the switch‐I region of EF‐Tu for AMPylation

FEBS Letters, EarlyView.
Fic enzymes mediate diverse post‐translational modifications across all domains of life, including AMPylation. Prokaryotic EF‐Tu can be AMPylated and deAMPylated by the conserved Fic enzyme SoFic. Structural and biochemical approaches were used to characterize the effect of AMPylation on EF‐Tu, SoFic's enzymatic activities, and the enzyme‐target ...
Svenja Runge, Vivian Pogenberg, Alexander Baumgart, Bente Siebels, Hartmut Schlüter, Michael Hecht‐Bucher, Aymelt Itzen   +6 more
wiley   +1 more source