Results 301 to 310 of about 4,323,150 (379)

Prediction of the therapeutic mechanism of Sugemule-4 in insomnia treatment using network pharmacology and molecular docking. [PDF]

Medicine (Baltimore)
Su R, Wang J, Su D, Su R, Sa C, Bao L.
europepmc   +1 more source

Learned Conformational Space and Pharmacophore Into Molecular Foundational Model

Advanced Science, EarlyView.
The Ouroboros model introduces two orthogonal modules within a unified framework that independently learn molecular representations and generate chemical structures. This design enables flexible optimization strategies for each module and faithful structure reconstruction without prompts or noise.
Lin Wang, Yifan Wu, Hao Luo, Minglong Liang, Yihang Zhou, Cheng Chen, Chris Liu, Jun Zhang, Yang Zhang   +8 more
wiley   +1 more source

Design, Synthesis, Molecular Docking, and Anticancer Activity of Chalcone Derivatives as VEGFR-2 Inhibitors. [PDF]

Molecules
Yu M, Zhang X, Zhu H, Zhang X.
europepmc   +1 more source

A Quantum Framework for Protein Binding‐Site Structure Prediction on Utility‐Level Quantum Processors

Advanced Science, EarlyView.
This study presents a hybrid quantum‐classical framework for accurate prediction of protein structures on utility‐level quantum processors. We evaluate the practical application of the Variational Quantum Eigen‐solver (VQE) in protein structure prediction and demonstrate its superiority over state‐of‐the‐art deep learning methods in molecular docking ...
Yuqi Zhang, Yuxin Yang, William Martin, Kingsten Lin, Zixu Wang, Cheng‐Chang Lu, Weiwen Jiang, Ruth Nussinov, Joseph Loscalzo, Qiang Guan, Feixiong Cheng   +10 more
wiley   +1 more source

Integrated network pharmacology and molecular docking reveal multi-target hepatotoxic mechanisms of Xanthii fructus. [PDF]

Medicine (Baltimore)
Fu X, Xiong F, Lin X, Lin Z, Jiang X.
europepmc   +1 more source

HSP70 Interactome‐Mediated Proteolysis Targeting Chimera (HSP70‐PROTAC) for Ferroptosis‐Driven Cancer Treatment

Advanced Science, EarlyView.
This study reports a novel targeted protein degradation strategy termed “HSP70‐PROTAC” that recruits Hsc70 complex to a target protein for inducing degradation. Among them, GDAz‐3 exhibits effective GPX4 degradation activity via UPS/CMA processes, triggering ferroptosis‐driven anticancer activity in vitro and in vivo.
Jinyun Dong, Yulong Li, Hui Liang, Zumei Wu, Shiqun Wang, Yichao Wang, Jieyu Xu, Yanning Lan, Maohua Cai, Guangzhao Pan, Haiyan Yang, Kai Miao, Zhe‐Sheng Chen, Fangfang Tao, Xuelei Ma, Jiang‐Jiang Qin   +15 more
wiley   +1 more source

Exploring the molecular mechanism of apigenin in treating bronchiectasis based on network pharmacology and molecular docking. [PDF]

Sci Rep
Huang H, Han J, Liu Y, Zhang Q, Zhou Y, Zheng S, Zhou C, Bao C, Qing C, Lu W, Wu X, Jiang Y, Zhang L, Luo J, Kong J.   +14 more
europepmc   +1 more source

Design, Molecular Docking Studies and Toxicity Prediction of Some Novel 1, 2, 3-Triazole Derivatives Containing Piperazine Moiety as Antifungal Agents and CYP-51 Inhibitors

, 2018
abozar roeintan, Fatemeh Fadaei Nobandegani   +1 more
openalex   +1 more source

DNA Nanostructure‐Templated Multivalency Enables Broad‐Spectrum Virus Inhibition

Advanced Science, EarlyView.
A honeycomb‐shaped DNA nanostructure is introduced that organizes nanobodies or aptamers into trimeric clusters mirroring the native hemagglutinin arrangement on influenza viruses. This geometry‐matched multivalency enhances binding avidity by up to 1000‐fold, resulting in robust, broad‐spectrum viral neutralization and a 30–55% improvement in host ...
Saurabh Umrao, Abhisek Dwivedy, Dhanush Gandavadi, Chi Chen, Lifeng Zhou, Jinwei Duan, Vineetha Mareddy, Ying Fang, Xing Wang   +8 more
wiley   +1 more source

Combining machine learning and molecular docking to unravel the molecular network of bladder cancer induced by 2-naphthylamine. [PDF]

Discov Oncol
Qin R, Li C, Liu C, Shen C, Hu D, Zhao X, Ge H, Zhu J, Wang Y.   +8 more
europepmc   +1 more source