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Journal of Biomolecular Structure and Dynamics Volume 41, 2023 - Issue 24
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Research Articles

Virtual screening and structure–activity relationship study of novel BTK inhibitors in Traditional Chinese Medicine for the treatment of rheumatoid arthritis

Lili Suna Department of Pharmacy, The First Affiliated Hospital of Xi’an Jiaotong University, Xi’an, ChinaView further author information
,
Zixiao Wangb Department of Pharmacy, Honghui Hospital, Xi’an Jiaotong University, Xi’an, ChinaView further author information
,
Zhigang Yangc School of Pharmacy, Lanzhou University, Lanzhou, ChinaView further author information
,
XiuJuan Liud School of Pharmaceutical Sciences, Institute of Drug Discovery & Development, Key Laboratory of Advanced Drug Preparation Technologies (Ministry of Education), Zhengzhou University, Zhengzhou, ChinaView further author information
&
Haiyan Donga Department of Pharmacy, The First Affiliated Hospital of Xi’an Jiaotong University, Xi’an, ChinaCorrespondence[email protected]
View further author information
Pages 15219-15233 | Received 31 Oct 2022, Accepted 26 Feb 2023, Published online: 13 Mar 2023

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Samia A. Elseginy. Exploring binding mechanisms of omicron spike protein with dolutegravir and etravirine by molecular dynamics simulation, principal component analysis, and free binding energy calculations. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-14.
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Articles from other publishers (2)

Lu Liu, Risong Na, Lianjuan Yang, Jixiang Liu, Yingjia Tan, Xi Zhao, Xuri Huang & Xuecheng Chen. (2023) A Workflow Combining Machine Learning with Molecular Simulations Uncovers Potential Dual-Target Inhibitors against BTK and JAK3. Molecules 28:20, pages 7140.
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Zixiao Wang, Lili Sun, Yu Xu, Peida Liang, Kaiyan Xu & Jing Huang. (2023) Discovery of novel JAK1 inhibitors through combining machine learning, structure-based pharmacophore modeling and bio-evaluation. Journal of Translational Medicine 21:1.
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