Baichun Hu

Shenyang Pharmaceutical University

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Jian Wang

East China University of Science and Technology

Hanxun Wang

China University of Geosciences (Beijing)

Maosheng Cheng

Shenyang Pharmaceutical University

Fengjiao Zhang

First Hospital of Jilin University

Shizun Wang

Shenyang Pharmaceutical University

Ying Wang

Zhejiang University

Jiasi Luan

Shenyang Pharmaceutical University

Haihan Liu

Shenyang Pharmaceutical University

Huibin Wang

Anhui University of Science and Technology

Xiaohui Geng

Université de Montréal

Cooperative Institutions

Shenyang Pharmaceutical University

156

Chinese Academy of Sciences

Peking University

Zhejiang University

State Council of the People's Republic of China

Huazhong University of Science and Technology

Capital Medical University

University of Chinese Academy of Sciences

Chinese Academy of Medical Sciences & Peking Union Medical College

Shanghai Jiao Tong University

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Selectivity mechanism of GRK2/5 inhibition through in silico investigation

Computational Biology and Chemistry (2022)

Yiheng Wu Shizun Wang Hanxun Wang Baichun Hu Jian Wang

Docking (animal)

10.1016/j.compbiolchem.2022.107786

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Citations (4)

In silico strategy for isoform-selective 5-HT_2AR and 5-HT_2CR inhibitors

Molecular Systems Design & Engineering (2021)

Xiaohui Geng Ying Wang Huibin Wang Baichun Hu Junhao Huang

5-HT_2AR and 5-HT_2CR are widely expressed throughout the brain and have been drawing significant clinical interest due to their involvement in mediating mental disorders.

10.1039/d0me00137f

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Citations (1)

Structural requirement of RARγ agonism through computational aspects

Journal of Molecular Modeling (2023)

Haihan Liu Baichun Hu Jiasi Luan Yuqing Sun Shizun Wang

Agonism

Docking (animal)

Rational design

10.1007/s00894-023-05507-6

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Citations (3)

In Silico Exploration of the Molecular Mechanism of Cassane Diterpenoids on Anti-inflammatory and Immunomodulatory Activity

Journal of Chemical Information and Modeling (2019)

Ying Wang Baichun Hu Yusheng Peng Xin Xiong Wenhua Jing

Cassane diterpenoids (CAs), recognized as main constituents of many medical plants of the genus Caesalpinia, exhibit diverse bioactivities, including anti-inflammatory and immunomodulatory activity, and also showed a therapeutic effect on rheumatoid arthritis (RA) according to previous work, including ours. In this study, 102 CA compounds were selected to explore the possible molecular mechanism of this class of natural products on anti-inflammatory and immunomodulatory activity using RA as a disease model through a series of in silico methods: chemical-similarity-based target prediction, molecular docking, and molecular dynamics (MD) simulation. As a consequence, four signaling pathways (TCR signaling pathway, TLR signaling pathway, VEGF signaling pathway, and osteoclast differentiation pathway) by which CAs exert their effect on inflammation and immunomodulation were identified. Furthermore, the binding modes of CAs complexing with several crucial targets, which were picked out by credible docking results and took part in these signaling pathways, were explored by MD simulations. This is the first time that the molecular mechanism of the anti-RA activity of natural CAs has been investigated with in silico methods, and these findings might explain the activity of CAs on anti-inflammation and immunomodulation, which could supply a valuable reference for drug design research on CAs.

Docking (animal)

Chemical similarity

10.1021/acs.jcim.8b00862

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Citations (18)

Uncovering the Selectivity Mechanism of Phosphodiesterase 7A/8A Inhibitors through Computational Studies

Physical Chemistry Chemical Physics (2024)

Zhijian Wang Shizun Wang Hanxun Wang Baichun Hu Zhuo Qi

We explored the selective inhibitory effects of two compounds through molecular docking, MD, Ala scanning, MM-GBSA. Phe384, Leu401, Gln413 contribute the selectivity towards PDE7A. Asn729, Gln778, and Phe781 contribute the selectivity towards PDE8A.

10.1039/d3cp03913g

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In silicoinvestigation of the selectivity mechanism of A₁AR and A_2AAR antagonism

New Journal of Chemistry (2022)

Weixia Li Baichun Hu Haihan Liu Jiasi Luan Lu Chen

Adenosine A 1 receptor (A 1 AR) and adenosine A 2A receptor (A 2A AR) are AR isoforms that share high homology but play many different roles in terms of regulating arteriolar pressure and urine flow as well as relieving neurodegenerative disorders.

10.1039/d2nj03536g

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Binding mechanism of selective cathepsin K/S inhibition revealed from molecular simulations

Structural Chemistry (2023)

Qinyi Zhong Jiasi Luan Baichun Hu Yan Ma Fengjiao Zhang

Cathepsin K

Cysteine protease

Docking (animal)

10.1007/s11224-023-02136-w

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Molecular recognition-driven supramolecular nanoassembly of a hydrophobic uracil prodrug and hydrophilic cytarabine for precise combination treatment of solid and non-solid tumors

Nanoscale Horizons (2022)

Chang Li Qiu Wang Dan Li Yubo Liu Baichun Hu

The reduction sensitive supramolecular nanoassembly was based on U-SS-DOX and Ara-C specific molecular recognition. The drug release in the supramolecular nanoassembly was triggered and controlled in tumor cells with low pH and excessive GSH.

10.1039/d1nh00590a

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Citations (11)

Selectivity Mechanism of Hsp90 Isoform Inhibition Through Computational Investigation

Journal of Computational Biophysics and Chemistry (2022)

Hanqing Xu Hanxun Wang Baichun Hu Yinli Gao Lanlan Shen

The Hsp90 family has been extensively studied as a promising target against cancer and neurodegenerative diseases due to its crucial role in protein maturation and transport. However, the toxic and side effects such as cardiotoxicity and ocular toxicity caused by the pan-inhibition of Hsp90 cannot be ignored. The development of highly selective inhibitors toward Hsp90[Formula: see text] over Grp94 has been proved to be a feasible approach to avoid these toxic and side effects. Therefore, to explore the different binding modes of inhibitors against Hsp90[Formula: see text] and Grp94, hybrid computational methods were used to demonstrate the interaction mechanism between selective inhibitors targeting Hsp90[Formula: see text] and Grp94. The results showed that hydrogen bond interaction and hydrophobicity are crucial for the selective inhibition of Hsp90[Formula: see text], while Grp94 specificity mainly relies on a typical hydrophobic cavity. These findings would provide the theoretical basis for the future development of novel selective inhibitors of Hsp90[Formula: see text] and Grp94.

10.1142/s2737416523500114

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Selectivity mechanism of phosphodiesterase isoform inhibitor through in silico investigations

Journal of Molecular Modeling (2021)

Junhao Huang Baichun Hu Ziqi Xu Yunxia Ye Huibin Wang

PDE10A

10.1007/s00894-021-04934-7

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Citations (21)