Discovery of Novel Anti‐Resistance AR Antagonists Guided by Funnel Metadynamics Simulation

Autor: Haiyi Chen, Yuxin Zhou, Xinyue Wang, Xin Chai, Zhe Wang, Ercheng Wang, Lei Xu, Tingjun Hou, Dan Li, Mojie Duan

Publikováno v: Advanced Science, Vol 11, Iss 19, Pp n/a-n/a (2024)

Abstract Androgen receptor (AR) antagonists are widely used for the treatment of prostate cancer (PCa), but their therapeutic efficacy is usually compromised by the rapid emergence of drug resistance. However, the lack of the detailed interaction bet

Externí odkaz: https://doaj.org/article/ee1187b4c35b4b3a982029d0762d8dd0

Discovery of Novel GR Ligands toward Druggable GR Antagonist Conformations Identified by MD Simulations and Markov State Model Analysis

Autor: Xueping Hu, Jinping Pang, Jintu Zhang, Chao Shen, Xin Chai, Ercheng Wang, Haiyi Chen, Xuwen Wang, Mojie Duan, Weitao Fu, Lei Xu, Yu Kang, Dan Li, Hongguang Xia, Tingjun Hou

Publikováno v: Advanced Science, Vol 9, Iss 3, Pp n/a-n/a (2022)

Abstract Binding of different ligands to glucocorticoid receptor (GR) may induce different conformational changes and even trigger completely opposite biological functions. To understand the allosteric communication within the GR ligand binding domai

Externí odkaz: https://doaj.org/article/983e9ea946634a7692f9406784185741

A Novel In Situ Method for Simultaneously and Selectively Measuring AsIII, SbIII, and SeIV in Freshwater and Soils

Autor: Wen Fang, Yi Yang, Paul N. Williams, Haitao Sun, Haiyi Chen, Danxing Yang, Xinyao Shi, Rongbing Fu, Jun Luo

Publikováno v: Fang, W, Yang, Y, Williams, P N, Sun, H, Chen, H, Yang, D, Shi, X, Fu, R & Luo, J 2022, ' A novel in situ method for simultaneously and selectively measuring AsIII, SbIII, and SeIV in freshwater and soils ', Analytical Chemistry, vol. 94, no. 11, pp. 4576-4583 . https://doi.org/10.1021/acs.analchem.1c04243

Anthropogenic and climatic perturbations redistribute arsenic (As), antimony (Sb), and selenium (Se) within the environment. The speciation characteristics of these elements determine their behavior and biogeochemical cycling, but these redox-sensiti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9045328328c23905bd082625abaff3f0
https://doi.org/10.1021/acs.analchem.1c04243

Molecular View on the Dissociation Pathways and Transactivation Regulation Mechanism of Nonsteroidal GR Ligands

Autor: Yu Kang, Jiawen Chen, Yue Guo, Jinping Pang, Tingjun Hou, Haiyi Chen, Mojie Duan, Rui Zhou

Publikováno v: Journal of Chemical Information and Modeling. 62:5233-5245

As a major drug target for anti-inflammatory therapy, the glucocorticoid receptor (GR) regulates a wide range of physiological processes through transactivation (TA) or transrepression. GR TA is involved in many adverse effects of GR-targeting drugs,

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a270b13d36c4db7aaf486e39a57f8c5f
https://doi.org/10.1021/acs.jcim.1c00150

A theoretical study of the mechanisms, regio- and enantioselectivities associated with rhodium-catalyzed allylic alkylation reactions using hard benzylzinc nucleophiles

Autor: Hui Chen, Yupan Li, Haiyi Chen, Juan Li

Publikováno v: Molecular Catalysis. 545:113211

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::669e61e51139910456cbe4e8da01e36d
https://doi.org/10.1016/j.mcat.2023.113211