Results 41 to 50 of about 551,409 (217)

Corrosion Inhibition Effect of 5-Azidomethyl-8-Hydroxyquinoline on AISI 321 Stainless Steel in Phosphoric Acid Solution

International Journal of Electrochemical Science, 2021
In the present paper, 5-Azidomethyl-8-hydroxyquinoline (AMHQ), a synthesized molecule, has been evaluated as a corrosion inhibitor for AISI 321 stainless steel in 5.5 M phosphoric acid solution, using chemical and electrochemical methods such as ...
Aimad Mazkour, Souad El Hajjaji, Najoua Labjar, El Mostapha Lotfi, Mohammed El Mahi   +4 more
doaj   +1 more source

Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

Journal of Cheminformatics, 2017
Drug-like ligands obtained from protein–ligand complexes deposited in the Protein Databank were subjected to conformational searching using various force fields and solvation settings.
Oya Gürsoy, Martin Smieško
doaj   +1 more source

Optimizing molecular models through force-field parameterization via the efficient combination of modular program packages

, 2022
S.53-77A central goal of molecular simulations is to predict physical or chemical properties such that costly and elaborate experiments can be minimized. The reliable generation of molecular models is a critical issue to do so.
Krämer, Andreas, Krämer-Fuhrmann, Ottmar, Hülsmann, Marco, Kirschner, Karl N., Reith, Dirk, Heinrich, Doron D.   +5 more
core   +1 more source

Unveiling abrocitinib: A thorough examination of the 2022 USFDA-approved treatment for atopic dermatitis (AD)

Medicine in Drug Discovery, 2023
Abrocitinib stands as a targeted therapy, functioning as an inhibitor of Janus kinase (JAK) 1. This pharmaceutical advancement has been meticulously crafted to address the challenges of moderate to severe atopic dermatitis (AD), a prevalent skin ailment ...
Daniela Bermeo Grajales, Nermala Sewdat, Ryan Leo, Supratik Kar   +3 more
doaj   +1 more source

Developing Predictive Molecular Maps of Human Disease through Community-based Modeling

, 2011
The failure of biology to identify the molecular causes of disease has led to disappointment in the rate of development of new medicines. By combining the power of community-based modeling with broad access to large datasets on a platform that promotes ...
Solveig K. Sieberts, David Henderson, Xavier Schildwachter, Matt Furia, Lara M. Mangravite, Michael R. Kellen, Stephen Friend, Stephen H. Friend, David Henderson, Christine Suver, Jonathan Derry, Lara Mangravite, Jonathan M. J. Derry, Jonathan Izant, Michael Kellen, Solveig Sieberts, Xavier Schildwachter   +16 more
core   +1 more source

Tetrahydropyrido[4,3-d]pyrimidines as a new active scaffold for human topoisomerase II inhibitors

Scientific Reports
Human topoisomerase II (topoII) is a well-known and validated target for cancer treatment. We previously reported a first set of 6-amino-tetrahydroquinazoline derivatives as novel human topoII inhibitors.
Nicoletta Brindani, Maria Antonietta La Serra, Jose Antonio Ortega, Jose M. Arencibia, Michela Nigro, Sine Mandrup Bertozzi, Andrea Armirotti, Marco Borgogno, Claudia Sissi, Marco De Vivo   +9 more
doaj   +1 more source

Comparing Fragment Binding Poses Prediction Using HSP90 as a Key Study: When Bound Water Makes the Difference

Molecules, 2020
Fragment-Based Drug Discovery (FBDD) approaches have gained popularity not only in industry but also in academic research institutes. However, the computational prediction of the binding mode adopted by fragment-like molecules within a protein binding ...
Giovanni Bolcato, Maicol Bissaro, Mattia Sturlese, Stefano Moro   +3 more
doaj   +1 more source

Hybrid quantum/classical docking of covalent and non-covalent ligands with Attracting Cavities

Scientific Reports
Ligand–protein docking aims to predict how a ligand binds to a biological macromolecule and is a fundamental technique in structure-based computer-aided drug design.
Mathilde Goullieux, Vincent Zoete, Ute F. Röhrig   +2 more
doaj   +1 more source

In-Silico Design of Novel Glucagon-Like Peptide 1 Mutants as Candidate for New Peptide Agonist Drugs

Hayati Journal of Biosciences, 2021
The binding of glucagon-like peptide 1 (GLP-1) incretin hormone and its receptor GLP-1R plays an important role in the human body. The GLP-1 acts as the insulin secretion stimulator through a GLP-1R agonist activation to avoid the type 2 diabetes ...
Tony Sumaryada, Ajeng Widya Roslia, Alfi Afifah, Setyanto Tri Wahyudi, Agus Kartono   +4 more
doaj  

Long-lasting blocking of interoceptive effects of cocaine by a highly efficient cocaine hydrolase in rats

Scientific Reports
Cocaine dependence is a serious world-wide public health problem without an FDA-approved pharmacotherapy. We recently designed and discovered a highly efficient long-acting cocaine hydrolase CocH5-Fc(M6).
Huimei Wei, Johnathan E. LeSaint, Zhenyu Jin, Chang-Guo Zhan, Fang Zheng   +4 more
doaj   +1 more source