Evidence map›Paper›PMID 35458742›Full record

ArticleMolecules (Basel, Switzerland)2022

Identification of Novel Covalent XPO1 Inhibitors Based on a Hybrid Virtual Screening Strategy.

Zheyuan Shen, Weihao Zhuang, Kang Li, Yu Guo, Bingxue Qu, Sikang Chen, Jian Gao, Jing Liu, Lei Xu, Xiaowu Dong and 2 more

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Molecules (Basel, Switzerland), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Integration of molecular modelling andFrontiers in cellular and infection microbiology · 2023
    Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

12 authors.

Zheyuan ShenDepartment of Urology, Rui'an People's Hospital, the Third Affiliated Hospital of Wenzhou Medical University, Wenzhou 325200, China.
Weihao ZhuangHangzhou Institute of Innovative Medicine, Institute of Drug Discovery and Design, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
Kang LiJiangsu Hengrui Pharmaceuticals Co., Ltd., Shanghai 222000, China.
Yu GuoHangzhou Institute of Innovative Medicine, Institute of Drug Discovery and Design, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
Bingxue QuHangzhou Institute of Innovative Medicine, Institute of Drug Discovery and Design, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
Sikang ChenInnovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Hangzhou 310018, China.
Jian GaoInnovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Hangzhou 310018, China.
Jing LiuHangzhou Institute of Innovative Medicine, Institute of Drug Discovery and Design, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
Lei XuInstitute of Bioinformatics and Medical Engineering, School of Electrical and Information Engineering, Jiangsu University of Technology, Changzhou 213001, China.
Xiaowu DongInnovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Hangzhou 310018, China.
Jinxin CheInnovation Institute for Artificial Intelligence in Medicine of Zhejiang University, Hangzhou 310018, China.
Qimeng LiDepartment of Urology, Rui'an People's Hospital, the Third Affiliated Hospital of Wenzhou Medical University, Wenzhou 325200, China.

Funding

National Natural Science Foundation of China 82003579Zhejiang Provincial Natural Science Foundation LQ21H300005
6 · The paper itself

Abstract

Nuclear export protein 1 (XPO1), a member of the nuclear export protein-p (Karyopherin-P) superfamily, regulates the transport of "cargo" proteins. To facilitate this important process, which is essential for cellular homeostasis, XPO1 must first recognize and bind the cargo proteins. To inhibit this process, small molecule inhibitors have been designed that inhibit XPO1 activity through covalent binding. However, the scaffolds for these inhibitors are very limited. While virtual screening may be used to expand the diversity of the XPO1 inhibitor skeleton, enormous computational resources would be required to accomplish this using traditional screening methods. In the present study, we report the development of a hybrid virtual screening workflow and its application in XPO1 covalent inhibitor screening. After screening, several promising XPO1 covalent molecules were obtained. Of these, compound

Indexed as

NeoplasmsReceptors, Cytoplasmic and NuclearActive Transport, Cell NucleusHumansKaryopherinsKaryopherinsReceptors, Cytoplasmic and Nuclearanti-tumorcovalent dockinghybrid virtual screeningnuclear export protein 1

Identifiers

PMID35458742
PMCPMC9024667

What OpenQuestion holds

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LicenceCC BY
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Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.