Results 141 to 150 of about 41,275 (293)

Design, synthesis and activity evaluation of tetrahydroisoquinoline‐based programmed cell death ligand 1 inhibitors

Smart Molecules, EarlyView.
Based on a 3D‐quantitative structure‐activity relationship pharmacophore model, structural optimization of Y6 yielded Y7f. Mechanistic studies revealed that Y7f acted as a programmed death receptor 1/programmed cell death ligand 1 (PD‐L1) interaction inhibitor by inducing PD‐L1 dimerization. Y7f restored T‐cell function.
Menglin Yu, Sen Cai, Yanyan Pan, Heshuang Wang, Fengwu Zhang, Aiyu Ma, Shixuan Lv, Xiuhan Guo, Shisheng Wang, Qiling Song, Chunyan Ma, Shuai Wang, Li Zhang, Jian Wang, Qingwei Meng, Yueqing Li   +15 more
wiley   +1 more source

Artificial intelligence empowers targeted protein degradation: Core technological innovations, multi‐scenario applications, and translational prospects

Smart Molecules, EarlyView.
AI is transforming TPD by improving the design, prediction, and optimization of degraders such as PROTACs, molecular glues, and LYTACs. This review summarizes key AI‐driven advances, highlights applications across drug discovery stages, and discusses remaining challenges and future directions for accelerating the development of therapies against ...
Shuanglin Qin, Rui Peng, Guangshuai Zhang, Si Yan, Jin Xiao, Zishu Liu, Ziyu Tan, Qingqing Xie, Shangjie Li, Wei Luo, Xiaohe Xiao   +10 more
wiley   +1 more source

Modular Synthesis of α‐Quaternary Pyrrolines by Pyridoxal‐Catalyzed Sequential Reactions With Precise Chirality Relay

Transformative Chemistry, EarlyView.
Direct asymmetric α‐C conjugate addition of aminoacetonitrile enabled by carbonyl/iminium double activation, together with subsequent electrophilic functionalization, offers a one‐pot, two‐step modular strategy for synthesizing chiral α‐quaternary pyrrolines with precise chirality relay and high structural diversity.
Xingdie Yang, Pengwei Ji, Liang Liu, Tongyin Chen, Siqi Liu, Wen‐Wen Chen, Baoguo Zhao   +6 more
wiley   +1 more source

Identification of Potential SARS-CoV-2 Main Protease (MPro) Inhibitors Through Pharmacophore Modeling, Molecular Docking, and Molecular Dynamics Simulation Approaches. [PDF]

Int J Mol Sci
Khan MY, Maarfi F, Shah AU, Duraisamy N, Cherkaoui M, Hemida MG.   +5 more
europepmc   +1 more source

Pharmacophore-Based Virtual Screening and Molecular Dynamics Simulation for Identification of a Novel DNA Gyrase B Inhibitor with Benzoxazine Acetamide Scaffold

DNA gyrase B is one of the enzyme targets for antimicrobial drug development, and its absence in mammals makes it a suitable target for the creation of safe antibacterial drugs. We identified six novel hits as DNA gyrase B inhibitors in the present study
Samia A. Elseginy (11595739), Manal M. Anwar (11866734)   +1 more
core   +1 more source

Cytogenotoxic Effects of Fluopyram in Allium cepa Root Cells Involving Microtubule Disruption

Environmental Toxicology, EarlyView.
ABSTRACT Fluopyram is a next‐generation fungicide widely used in agriculture; however, its persistence in soils and mobility toward aquatic systems have raised concerns regarding potential ecotoxicological risks. This study evaluated the cytogenotoxic effects of a commercial fluopyram‐based pesticide formulation on Allium cepa root meristem cells ...
Carlos Filipe Camilo‐Cotrim, Natanael Alves da Silva, Gabriela Gomes Lima, Igor Rodrigues Vasconcelos, Luciana Souza Ondei, Elisa Flávia Luiz Cardoso Bailão, Antônio Sérgio Nakao de Aguiar, Marcelino Benvindo‐Souza, Leonardo Luiz Borges, Virgínia Damin, Luciane Madureira Almeida   +10 more
wiley   +1 more source

Discovery of novel acridine based inhibitors of Bruton's tyrosine kinase (BTK) via pharmacophore modeling and machine learning-driven virtual screening followed by molecular dynamic studies. [PDF]

J Comput Aided Mol Des
Shahin R, Jaafreh S, Mansi I, Al Zoubi R, Abu-Irmaileh B, Azzam Y, Azzam S.   +6 more
europepmc   +1 more source

Covalent fluorescent probes for 2‐arachidonoylglycerol metabolic pathways

British Journal of Pharmacology, EarlyView.
Abstract Covalent fluorescent probes have emerged as versatile chemical tools to visualise active enzymes in complex biological systems. When tailored for specific applications, ranging from activity‐based protein profiling for drug development to high spatiotemporal resolution imaging of enzymatic activities, these probes provide unique insights into ...
Nick D. F. Puijmbroeck, Mario van der Stelt   +1 more
wiley   +1 more source

Identification of novel PKR inhibitory chemotypes <i>via</i> integrated molecular modelling and machine learning. [PDF]

RSC Adv
Shakhatreh G, Taha MO, Daoud S.
europepmc   +1 more source

3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-b ligands

, 2013
3D-QSAR and pharmacophore model study on aryl diphenolic azoles as estrogen receptor-b ...
Jun-Zhi Wang, 邓伟侨, Hua-Jun Luo, Kun Zou, Nian-Yu Huang   +4 more
core