Results 41 to 50 of about 2,447,781 (239)

Development and application of fast fuzzy pharmacophore-based virtual screening methods for scaffold hopping [PDF]

, 2006
The goal of this thesis was the development, evaluation and application of novel virtual screening approaches for the rational compilation of high quality pharmacological screening libraries. The criteria for a high quality were a high probability of the
Renner, Steffen
core  

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

Unveiling the Taxonomic Diversity and Unprecedented Biosynthetic Treasure of the Phylum Myxococcota

Advanced Science, EarlyView.
Natural products remain vital sources of therapeutics, and the phylum Myxococcota constitutes an especially rich reservoir for them. Based on decades of microbiological efforts, we present 154 new Myxococcota genomes and revise taxonomy quadrupling the number of families and genera.
Amay Ajaykumar Agrawal, Ronald Garcia, Guangyi Chen, Chantal D. Bader, Peter Sullivan, Alexander Popoff, Daniel Krug, Maja Hunter, Sebastian Walesch, Emilia Oueis, Christine Frank, Haowen Zhao, Joachim J. Hug, Sebastian Keller, Pascal Hirsch, Azat Tagirdzhanov, Tatiana Malygina, Mary Victory E. Gutierrez, Alexey Gurevich, Judith Boldt, Boyke Bunk, Jörg Overmann, Ulrich Nübel, Andreas Keller, Olga V. Kalinina, Rolf Müller   +25 more
wiley   +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

Nickel‐Catalyzed Three‐Component Difluoroalkylation‐Amination for the Direct Access to Anti‐Inflammatory β‐Difluoroalkyl Amines

Advanced Science, EarlyView.
A nickel‐catalyzed three‐component reductive fluoroalkylation‐amination strategy of N‐vinylamides for the direct access to the α‐amidyl‐β‐difluoroalkyl amines was reported here. The synthetic method features with broad substrate scope, mild conditions, high functional group tolerance, and convenience to handle.
Chang Xu, Fangting Ma, Fan Ding, Luyan Wang, Yunxi Li, Yunzhi He, Xingang Zhang, Siyu He, Dandan Liu   +8 more
wiley   +1 more source

Pharmacophore-Based Repositioning of Approved Drugs as Novel Staphylococcus aureus NorA Efflux Pump Inhibitors

, 2017
An intriguing opportunity to address antimicrobial resistance is represented by the inhibition of efflux pumps. Focusing on NorA, the most important efflux pump of Staphylococcus aureus, an efflux pump inhibitors (EPIs) library was used for ligand-based ...
Tommaso Felicetti (3727849), Violetta Cecchetti (1316763), Nunzio Iraci (148416), Oriana Tabarrini (1316745), Glenn W. Kaatz (737023), Stefano Sabatini (1316760), Donatella Pietrella (347198), Serena Massari (1600582), Giuseppe Manfroni (1316766), Andrea Astolfi (3727846), Maria L. Barreca (3015873)   +10 more
core   +1 more source

A New Recruitable E3 Ligase UHRF1 Supporting Targeted Protein Degradation: A Minimal Azide as a Recruitment Ligand

Advanced Science, EarlyView.
Targeted protein degradation is often limited by the scarcity of usable E3 ligases. Herein, we report the first small‐molecule GPX4 degraders that incorporate either electrophilic warheads or a minimal azide group as an E3 recruitment ligand. The azide‐based degrader DK‐5070 effectively drives potent GPX4 degradation; mechanistic studies reveal that ...
Zehong Lin, Kang Duan, Rui Wan, Tao Jiang, Jinzhe Wei, Miao Sun, Mariia A. Skryl'nikova, Maxim A. Gureev, Zhi‐Min Zhang, Zhang Zhang, Ke Ding, Nan Ma, Tongzheng Liu, Yi Tan, Zhengqiu Li   +14 more
wiley   +1 more source

Site‐Specific Protein Bioconjugation Through Cellular Incorporation of Noncanonical Amino Acids

Angewandte Chemie, EarlyView.
Genetic code expansion (GCE) enables site‐specific installation of noncanonical amino acids containing bioorthogonal conjugation handles, allowing precise, homogeneous protein modification. This review examines the principles of orthogonal translation, surveys the chemistries available for chemoselective labeling, and highlights emerging multi‐site ...
Rahul Sarkar, Manas Joshi, Abhishek Chatterjee   +2 more
wiley   +2 more sources

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

A Site‐Aware Representation Learning Framework For Unified Molecular Interaction Modeling and Generative Design

Advanced Science, EarlyView.
MolDBG is a site‐aware, sequence‐only framework that unifies drug‐target affinity prediction, binding‐site identification, and affinity‐conditioned molecular generation for structured proteins. Guided by multi‐task binding‐site supervision, it aligns interaction‐critical residues before learning drug‐target representations and simultaneously infers ...
Gang Luo, Qianqian Zhang, Chenhao Wang, Zhiheng Yi, Alex Jinpeng Wang, Jing Tang, Min Li   +6 more
wiley   +1 more source