Evidence map›Paper›PMID 39976037›Full record

ArticleCurrent computer-aided drug design2025

Sayed Mashequl Bari, Meamaching Marma, Nafees Bin Reza, Sk Faisal Ahmed, Shoriful Islam, Nafis Rayhan, Md Alomgir Hossian, Md Matiur Rahman, Md Saiful Alam

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Article in Current computer-aided drug design, 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

9 authors.

Sayed Mashequl BariDepartment of Aquatic Animal Health Management, Sher-e-Bangla Agricultural University, Dhaka, Bangladesh.ORCID 0000-0003-0074-9436
Meamaching MarmaFish Disease Laboratory, Department of Aquatic Animal Health Management, Sher-e-Bangla Agricultural University, Dhaka, Bangladesh.ORCID 0009-0002-5890-7388
Nafees Bin RezaFish Disease Laboratory, Department of Aquatic Animal Health Management, Sher-e-Bangla Agricultural University, Dhaka, Bangladesh.ORCID 0009-0009-3212-9304
Sk Faisal AhmedDepartment of Biotechnology & Genetic Engineering, Noakhali Science and Technology University, Noakhali, Bangladesh.ORCID 0000-0001-9299-1240
Shoriful IslamDepartment of Biochemistry and Molecular Biology, Khulna Agricultural University, Khulna, Bangladesh.ORCID 0000-0003-4796-3384
Nafis RayhanDepartment of Coastal and Marine Fisheries, Sylhet Agricultural University, Sylhet, Bangladesh.
Md Alomgir HossianDepartment of Medicine, Sylhet Agricultural University, Sylhet, Bangladesh.ORCID 0009-0001-2829-5141
Md Matiur RahmanDepartment of Medicine, Sylhet Agricultural University, Sylhet, Bangladesh.ORCID 0000-0003-4155-9890
Md Saiful AlamDepartment of Chemistry, Shahjalal University of Science and Technology, Sylhet, Bangladesh.ORCID 0009-0001-1440-3068

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

backgroundThermolabile hemolysin (TLH) is a key virulent protein of Vibrio alginolyticus, known for its hemolytic and phospholipase activities, leading to shrimp vibriosis disease. It has been suggested as a potential therapeutic candidate for vibriosis therapy.

methodsComputational studies, including molecular docking, toxicity analysis, and molecular dynamics (MD) simulations, were conducted to investigate the inhibition of the phospholipase activity of TLH by phytochemicals from

resultsOut of the twenty-nine compounds, the top three, including Ellagic acid (CID 5281855), Quercetin (CID 5280343), and Kaempferol (CID 5280863), were sorted based on their highest molecular docking scores of -9.2, -8.9, and -8.8, respectively. Subsequently, molecular dynamics (MD) simulations of these selected leads were performed to observe the structural stability of these compounds in the binding sites of TLH protein. The MD simulation outcomes indicated that all three compounds demonstrated superior stability throughout 100 nanoseconds compared to the control compound Resveratrol. The molecular simulation results suggest stable interactions, with average root-mean-square deviation (RMSD) and root-meansquare fluctuation (RMSF) values of 1-2 Å and 0-3 Å. Pharmacokinetic and toxicity analyses were conducted to evaluate the suitability and toxicity of these selected compounds. All top three compounds passed the Lipinski rule, and toxicity criteria.

conclusionTherefore, these compounds have the potential to serve as effective therapeutics for controlling

Indexed as

Bacterial ProteinsHemolysin ProteinsPenaeidaePhyllanthus emblicaPhytochemicalsPlant ExtractsVibrio alginolyticusAnimalsMolecular Docking SimulationMolecular Dynamics SimulationBacterial ProteinsHemolysin ProteinsPhytochemicalsPlant ExtractsADMETEmblica officinalisgooseberryin-silico.MD simulationShrimptoxicityVibrio alginolyticusvibriosis

Identifiers

PMID39976037

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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.