Evidence map›Paper›PMID 41097380›Full record

ArticleMolecules (Basel, Switzerland)2025

Computational Discovery of Potent Nucleoprotein Inhibitors for Influenza A Virus: Validation Through QM/MM Analysis and Experimental Binding Assays.

Zixiao Liu, Jialin Guo, Chao Zhang, Yongzhao Ding, Shiyang Sun, Binrong Yao, Cheng Xing, Xiaoping Liu, Chun Hu, Junhai Xiao

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in Molecules (Basel, Switzerland), 2025. 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. Review
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

10 authors.

Zixiao LiuKey Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China.
Jialin GuoState Key Laboratory of National Security Specially Needed Medicines, Beijing 100039, China.
Chao ZhangState Key Laboratory of National Security Specially Needed Medicines, Beijing 100039, China.ORCID 0000-0002-0166-7873
Yongzhao DingKey Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China.
Shiyang SunState Key Laboratory of National Security Specially Needed Medicines, Beijing 100039, China.
Binrong YaoState Key Laboratory of National Security Specially Needed Medicines, Beijing 100039, China.
Cheng XingState Key Laboratory of National Security Specially Needed Medicines, Beijing 100039, China.
Xiaoping LiuKey Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China.
Chun HuKey Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang 110016, China.ORCID 0000-0003-2919-2870
Junhai XiaoState Key Laboratory of National Security Specially Needed Medicines, Beijing 100039, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

This study employed an integrated computational approach to discover novel nucleoprotein (NP) inhibitors for influenza A virus (IAV). Beginning with virtual screening of over 10 million compounds using Schrödinger's Glide module (HTVS, SP, XP docking), the workflow identified promising candidates with favorable binding energies. Subsequent molecular mechanics/generalized born surface area (MM-GBSA) calculations and 100 ns molecular dynamics (MD) simulations prioritized 16 compounds for experimental validation. Surface plasmon resonance (SPR) assays revealed that compounds

Indexed as

Antiviral AgentsDrug DiscoveryInfluenza A virusNucleoproteinsHumansMolecular Docking SimulationMolecular Dynamics SimulationProtein BindingQuantum TheorySurface Plasmon ResonanceAntiviral AgentsNucleoproteinsinfluenza A virusMM-GBSAmolecular dynamicsnucleoproteinsurface plasmon resonance

Identifiers

PMID41097380
PMCPMC12525657

What OpenQuestion holds

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Registered trials

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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.