Results 21 to 30 of about 37,292 (264)

Towards a Pharmacophore for Amyloid [PDF]

PLoS Biology, 2011
Diagnosing and treating Alzheimer's and other diseases associated with amyloid fibers remains a great challenge despite intensive research. To aid in this effort, we present atomic structures of fiber-forming segments of proteins involved in Alzheimer's disease in complex with small molecule binders, determined by X-ray microcrystallography.
Landau, Meytal, Sawaya, Michael R, Faull, Kym F, Laganowsky, Arthur, Jiang, Lin, Sievers, Stuart A, Liu, Jie, Barrio, Jorge R, Eisenberg, David   +8 more
openaire   +5 more sources

In Silico Design and Selection of New Tetrahydroisoquinoline-Based CD44 Antagonist Candidates

Molecules, 2021
CD44 promotes metastasis, chemoresistance, and stemness in different types of cancer and is a target for the development of new anti-cancer therapies. All CD44 isoforms share a common N-terminal domain that binds to hyaluronic acid (HA).
Angel J. Ruiz-Moreno, Atilio Reyes-Romero, Alexander Dömling, Marco A. Velasco-Velázquez   +3 more
doaj   +1 more source

KNIME pharmacophore nodes

, 2023
<p><a href="https://www.knime.com">KNIME</a> plugin with nodes to convert and align pharmacophores.</p> <p>A pharmacophore is an abstract description of molecular features that are necessary for molecular recognition of a ...
Stefan Verhoeven
core   +1 more source

Identification of 3-((1-(Benzyl(2-hydroxy-2-phenylethyl)amino)-1-oxo-3-phenylpropan-2-yl)carbamoyl)pyrazine-2-carboxylic Acid as a Potential Inhibitor of Non-Nucleosidase Reverse Transcriptase Inhibitors through InSilico Ligand- and Structure-Based Approaches

Molecules, 2021
Non-nucleosidase reverse transcriptase inhibitors (NNRTIs) are highly promising agents for use in highly effective antiretroviral therapy. We implemented a rational approach for the identification of promising NNRTIs based on the validated ligand- and ...
Deepti Mathpal, Tahani M. Almeleebia, Kholoud M. Alshahrani, Mohammad Y. Alshahrani, Irfan Ahmad, Mohammed Asiri, Mehnaz Kamal, Talha Jawaid, Swayam Prakash Srivastava, Mohd Saeed, Vishal M. Balaramnavar   +10 more
doaj   +1 more source

Elucidation of the Teixobactin Pharmacophore [PDF]

ACS Chemical Biology, 2016
This paper elucidates the teixobactin pharmacophore by comparing the arginine analogue of teixobactin Arg10-teixobactin to seven homologues with varying structure and stereochemistry. The roles of the guanidinium group at position 10, the stereochemistry of the macrolactone ring, and the "tail" comprising residues 1-5 are investigated.
Yang, Hyunjun, Chen, Kevin, Nowick, James   +2 more
openaire   +4 more sources

In Silico and In Vitro Identification of 1,8-Dihydroxy-4,5-dinitroanthraquinone as a New Antibacterial Agent against Staphylococcus aureus and Enterococcus faecalis

Molecules, 2023
Increasing rates of bacterial resistance to antibiotics are a growing concern worldwide. The search for potential new antibiotics has included several natural products such as anthraquinones.
Juliana Amorim, Viviana Vásquez, Andrea Cabrera, Maritza Martínez, Juan Carpio   +4 more
doaj   +1 more source

Pharmacophore-guided drug design using LdNMT as a model drug target for leishmaniasis

, 2023
Leishmaniasis is caused by Leishmania genus parasites and has a high mortality rate. The available drugs to treat leishmaniasis fail due to acquired resistance in parasites.
Sonavane Uddavesh (15351654), Prakash Saudagar (7274543), Uppuladinne Mallikarjunachari (15351651), Banesh Sooram (15351648)   +3 more
core   +1 more source

Pharmacophore-based virtual screening, molecular docking, and molecular dynamics studies for the discovery of novel FLT3 inhibitors

, 2022
FLT3 is considered a potential target of acute myeloid leukemia therapy. In this study, we applied a computer-aided methodology unifying molecular docking and pharmacophore screening to identify potent inhibitors against FLT3.
Souad Elkhattabi (13802147), Mebarka Ouassaf (10715532), Salah Belaidi (10715529), Ossama Daoui (13802144), Samir Chtita (9354361), Sarfaraz Alam (462713)   +5 more
core   +1 more source

Combinatorial targeting of G‐protein‐coupled bile acid receptor 1 and cysteinyl leukotriene receptor 1 reveals a mechanistic role for bile acids and leukotrienes in drug‐induced liver injury

Hepatology, EarlyView., 2022
CHIN117 is a dual cysteinyl leukotriene receptor 1 (CYSLTR1) antagonist and G‐protein‐coupled bile acid receptor 1 (GPBAR1) agonist. In the liver, GPBAR1 and CYSLTR1 are coexpressed by liver sinusoidal endothelial cells (LSECs), HSCs, circulating monocytes/macrophages, and liver resident macrophages (Kupffer cells).
Michele Biagioli, Silvia Marchianò, Cristina di Giorgio, Rosalinda Roselli, Martina Bordoni, Rachele Bellini, Bianca Fiorillo, Valentina Sepe, Bruno Catalanotti, Chiara Cassiano, Maria Chiara Monti, Eleonora Distrutti, Angela Zampella, Stefano Fiorucci   +13 more
wiley   +1 more source

Structural Basis for PPARs Activation by The Dual PPARα/γ Agonist Sanguinarine: A Unique Mode of Ligand Recognition

Molecules, 2021
Peroxisome proliferator-activated receptors (PPARs) play crucial roles in glucose and lipid metabolism and inflammation. Sanguinarine is a natural product that is isolated from Sanguinaria Canadensis, a potential therapeutic agent for intervention in ...
Siyu Tian, Rui Wang, Shuming Chen, Jialing He, Weili Zheng, Yong Li   +5 more
doaj   +1 more source