Results 51 to 60 of about 25,555 (231)

Pyroptosis‐Inducing Engineered Microparticles for Cancer Immunotherapy

Advanced Science, EarlyView.
Engineered microparticles co‐delivering geldanamycin and dual nanobodies induce targeted pyroptosis and block PD‐L1 and CD47 pathways, reprogramming the tumor microenvironment and achieving potent antitumor immunity in lung cancer models with minimal toxicity.
Tianli Hao, Zihan Deng, Yufei Liu, Li Liu, Deqiang Deng, Muyang Yang, Yuanyuan Geng, Yao Sun, Beilei Yue, Jonathan F. Lovell, Yushuai Liu, Lisen Lu, Honglin Jin   +12 more
wiley   +1 more source

PhAST: Pharmacophore alignment search tool [PDF]

Journal of Computational Chemistry, 2008
AbstractWe present a ligand‐based virtual screening technique (PhAST) for rapid hit and lead structure searching in large compound databases. Molecules are represented as strings encoding the distribution of pharmacophoric features on the molecular graph.
Volker, Hähnke, Bettina, Hofmann, Tomislav, Grgat, Ewgenij, Proschak, Dieter, Steinhilber, Gisbert, Schneider   +5 more
openaire   +2 more sources

Accelerating Primary Screening of USP8 Inhibitors from Drug Repurposing Databases with Tree‐Based Machine Learning

Advanced Intelligent Discovery, EarlyView.
This study introduces a tree‐based machine learning approach to accelerate USP8 inhibitor discovery. The best‐performing model identified 100 high‐confidence repurposable compounds, half already approved or in clinical trials, and uncovered novel scaffolds not previously studied. These findings offer a solid foundation for rapid experimental follow‐up,
Yik Kwong Ng, Sharon Ai Er Lam, Wei Chun Lim, Hannah Hui Min Toh, Shi Jun Ang   +4 more
wiley   +1 more source

3D-QSAR study and development of pharmacophore for serotonin 5-HT2A receptors agonists [PDF]

Arhiv za farmaciju, 2017
All tested compounds show agonistic activity onserotonin5-HT2areceptors, which activation causes neuronal excitations, behavioral changes and platelet aggregation.
Radan Milica, Nikolić Katarina, Vučićević Jelica, Oljačić Slavica, Agbaba Danica   +4 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

Integration of the Butina algorithm and ensemble learning strategies for the advancement of a pharmacophore ligand-based model: an in silico investigation of apelin agonists

Frontiers in Chemistry
Introduction: 3D pharmacophore models describe the ligand’s chemical interactions in their bioactive conformation. They offer a simple but sophisticated approach to decipher the chemically encoded ligand information, making them a valuable tool in drug ...
Xuan-Truc Dinh Tran, Tieu-Long Phan, Tieu-Long Phan, Van-Thinh To, Ngoc-Vi Nguyen Tran, Nhu-Ngoc Song Nguyen, Dong-Nghi Hoang Nguyen, Ngoc-Tam Nguyen Tran, Tuyen Ngoc Truong   +8 more
doaj   +1 more source

Genome‐Guided Discovery of Antimalarial 4‐Amino‐2,4‐Pentadienoate‐Containing Cyclolipodepsipeptides

Angewandte Chemie International Edition, EarlyView.
Halogenated and glycosylated 4‐amino‐2,4‐pentadienoate‐containing cyclolipodepsipeptides (APD‐CLDs) exhibit potent antiplasmodial activity (IC50 = 25–161 nM) against drug‐sensitive and resistant Plasmodium falciparum strains. ABSTRACT 4‐Amino‐2,4‐pentadienoate‐containing cyclolipodepsipeptides (APD‐CLDs) represent a structurally distinctive family of ...
Hartono Candra, Xue‐Jiao Wang, Ka Diam Go, Li Feng, Miaomiao Cai, Guang‐Lei Ma, Clarissa Widyantoro, Lik Tong Tan, Zbynek Bozdech, Zhe Wang, Zhao‐Xun Liang   +10 more
wiley   +1 more source

Chemistry and pharmacological diversity of quinoxaline motifs as anticancer agents

Acta Pharmaceutica, 2019
Surpassing heart diseases, cancer is taking the lead as the deadliest disease because of its fast rate of spreading in all parts of the world. Tireless commitment to searching for novel therapeutic medicines is a worthwhile adventure in synthetic ...
Ajani Olayinka O., Nlebemuo Martins T., Adekoya Joseph A., Ogunniran Kehinde O., Siyanbola Tolutope O., Ajanaku Christiana O.   +5 more
doaj   +1 more source

Searching for Chymase Inhibitors among Chamomile Compounds Using a Computational-Based Approach

Biomolecules, 2018
Inhibitors of chymase have good potential to provide a novel therapeutic approach for the treatment of cardiovascular diseases. We used a computational approach based on pharmacophore modeling, docking, and molecular dynamics simulations to evaluate the ...
Amit Dubey, Serena Dotolo, Pramod W. Ramteke, Angelo Facchiano, Anna Marabotti   +4 more
doaj   +1 more source

The Isolated Thumb Domain of Acid‐Sensing Ion Channels Forms a Minimal Folding Unit Enabling Ligand Binding Studies

Angewandte Chemie International Edition, EarlyView.
An independently folded thumb domain from acid‐sensing ion channels (ASICs) preserves ligand‐binding and proton‐sensing properties. NMR‐based interaction and pKa analyses uncover how endogenous and exogenous peptides modulate ASICs, providing a simplified model for rational drug discovery targeting proton‐gated ion channels.
Biswa P. Mishra, Ben Cristofori‐Armstrong, Elena Budusan, Mimi Golder, Neville J. Butcher, Junyu Liu, Theo Crawford, Yanni K.‐Y. Chin, Anneka Pereira Schmidt, Xinying Jia, Taylor B. Smallwood, Richard J. Clark, Jan P. Wurm, Lachlan D. Rash, Mehdi Mobli   +14 more
wiley   +1 more source