Results 61 to 70 of about 13,822,676 (240)

A de‐novo Approach Towards Divergent [3+2π/σ] Photocycloadditions of Nitrones via Assembly‐Controlled Kinetic Electron Transfer Gating

Angewandte Chemie, EarlyView.
A metal‐free photocatalytic platform converts nitrones into 4‐isoxazolines and oxa–aza–bicycloheptanes through divergent [3+2π/σ] cycloadditions. Assembly‐controlled kinetic electron transfer gating dictates substrate activation, enabling selective reactivity beyond thermodynamic expectations.
Nayan Saha, Rajesh Kancherla, Jorge Escorihuela, Shana Chandran, Mrinal K. Bera, Magnus Rueping, Burkhard König   +6 more
wiley   +2 more sources

Computational Approaches for the Discovery of Human Proteasome Inhibitors: An Overview

Molecules, 2016
Proteasome emerged as an important target in recent pharmacological research due to its pivotal role in degrading proteins in the cytoplasm and nucleus of eukaryotic cells, regulating a wide variety of cellular pathways, including cell growth and ...
Romina A. Guedes, Patrícia Serra, Jorge A. R. Salvador, Rita C. Guedes   +3 more
doaj   +1 more source

A Unified Hierarchical Multiscale Fusion Framework for Drug–Target Affinity Prediction: From Benchmark Performance to Nanomolar Inhibitor Discovery

Advanced Science, EarlyView.
A multimodal fusion framework integrating sequence, atomic, and fragment representations captures drug–target interactions across multiple scales. The model delivers strong predictive performance and enables efficient virtual screening. Applied to hematopoietic progenitor kinase 1 (HPK1), it identifies structurally diverse inhibitors with nanomolar ...
Shuo Liu, Xiang Zhang, Haixia Feng, Yuquan Li, Xiaoqing Gong, Yong Liang, Xiaojun Yao, Huanxiang Liu   +7 more
wiley   +1 more source

Beyond Simple Mimicry: Next‐Generation Geometric Architectures and Future Paradigms in Small‐Molecule and Macrocyclic Peptidomimetics

Angewandte Chemie, EarlyView.
Peptide‐to‐Small Molecule Paradigm: Peptidomimetics have evolved from simple mimicry toward drug‐like scaffolds supported by increasing clinical successes. This Perspective highlights the geometric design principles—linear repetition, convergent fusion, and cyclization—defining the next‐generation peptidomimetic architectures capable of targeting ...
Jesang Lee, Sumin Son, Jeong Yeon Yoo, Ji Hyae Lee, Meehyun Chun, Seung Bum Park   +5 more
wiley   +2 more sources

Combination of Virtual Screening Protocol by in Silico toward the Discovery of Novel 4-Hydroxyphenylpyruvate Dioxygenase Inhibitors

Frontiers in Chemistry, 2018
4-Hydroxyphenylpyruvate dioxygenase (EC 1.13.11.27, HPPD) is a potent new bleaching herbicide target. Therefore, in silico structure-based virtual screening was performed in order to speed up the identification of promising HPPD inhibitors. In this study,
Ying Fu, Yi-Na Sun, Ke-Han Yi, Ming-Qiang Li, Hai-Feng Cao, Jia-Zhong Li, Fei Ye   +6 more
doaj   +1 more source

Structure-based pharmacophore modeling 1. Automated random pharmacophore model generation

, 2023
Pharmacophores are three-dimensional arrangements of molecular features required for biological activity that are often used in virtual screening efforts to prioritize ligands for experimental testing.
Baker, Daniel L., Parrill, Abby L., Cole, Judith A., Szwabowski, Gregory L.   +3 more
core   +1 more source

Repurposing FDA‐Approved Drugs to Inhibit Fungal PPTases for Broad‐Spectrum Synergy

Advanced Science, EarlyView.
Fungal secondary metabolites serve as crucial virulence effectors; however, the potential of their biosynthetic pathways as antifungal targets remains inadequately comprehended. Repurposed FDA‐approved drugs inhibit fungal PPTase (essential for secondary metabolism) in vivo.
Zili Song, Can Zhao, Qiaoling Wang, Hongjiao Zhang, Xiao Liu, Linqi Wang, Michael Bromley, Wen‐Bing Yin   +7 more
wiley   +1 more source

Substrate‐Dependent Crosslinking by the Cytochrome P450 From Aminopyruvatide Biosynthesis

Angewandte Chemie, EarlyView.
Substitutions in the aminopyruvatide precursor peptide altered the C─C linkage formed from a YLY motif by the P450 ApyO to a N─C linkage in a WLY motif. Moreover, constitutional isomers crosslinked by C─C and C─O linkages were formed from YYY or YWY motifs. ABSTRACT Cytochrome P450s catalyze an array of reactions including crosslinking of aromatic side
Chandrashekhar Padhi, Dinh T. Nguyen, Lingyang Zhu, Lide Cha, Jesse W. Wald, Douglas A. Mitchell, Wilfred A. van der Donk   +6 more
wiley   +2 more sources

Tetrahydro-2-furanyl-2,4(1H,3H)-pyrimidinedione derivatives as novel antibacterial compounds against Mycobacterium

International Journal of Mycobacteriology, 2017
Objective/Background: Mycobacterium tuberculosis thymidine monophosphate kinase (mtTMPK) is a potential enzymatic target for the treatment of tuberculosis (TB).
Yuji Koseki, Hironori Kanetaka, Joji Tsunosaki, Héléne Munier-Lehmann, Shunsuke Aoki   +4 more
doaj   +1 more source

AHR‐Responsive Carbon Dots Orchestrate Skin Wound Healing and Colonic Mucosal Repair via Treg‐Mediated Macrophage Efferocytosis

Advanced Science, EarlyView.
Guided by pharmacophore modeling and molecular docking, aryl hydrocarbon receptor (AHR)‐responsive carbon dots were synthesized. They bind directly to AHR and expand gut‐resident regulatory T (Treg) cells. Treg‐derived C‐C motif chemokine ligand 1 (CCL1) enhances macrophage efferocytosis, creating a pro‐regenetative niche that promotes colonic mucosal ...
Zilu Zhu, Han Zhang, Shuai Lin, Wenqian Zheng, Xin Li, Xiaowei Xu, Ruili Yang   +6 more
wiley   +1 more source