Evidence map›Paper›PMID 42443542›Full record

ArticleMolecular diversity2026

Computational discovery of DENV-3 RdRp allosteric inhibitors: biological evaluation and mechanistic studies.

Gokul Krishnan Nagendran, Swati Fageria, Divya Bhatt, Neetu Malya, Akansha Belwal, Shruti Gautam, Muskan Singhal, Ayesha Fatima, Mamta Choudhary, Vineeta Rai and 2 more

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Article in Molecular diversity, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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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

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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

0 citing papers in PubMed.

No citing paper in PubMed yet.

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.

Gokul Krishnan Nagendran *Medicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, Lucknow, India.
Swati Fageria *Division of Virus Research and Therapeutics, CSIR-Central Drug Research Institute, Lucknow, India.
Divya BhattDivision of Virus Research and Therapeutics, CSIR-Central Drug Research Institute, Lucknow, India.
Neetu MalyaMedicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, Lucknow, India.
Akansha BelwalDivision of Virus Research and Therapeutics, CSIR-Central Drug Research Institute, Lucknow, India.
Shruti GautamDivision of Virus Research and Therapeutics, CSIR-Central Drug Research Institute, Lucknow, India.
Muskan SinghalDivision of Virus Research and Therapeutics, CSIR-Central Drug Research Institute, Lucknow, India.
Ayesha FatimaMolecular Microbiology and Immunology, CSIR-Central Drug Research Institute, Lucknow, India.
Mamta ChoudharySophisticated Analytical Instrument Facility & Research Division, CSIR-Central Drug Research Institute, Lucknow, India.
Vineeta RaiSophisticated Analytical Instrument Facility & Research Division, CSIR-Central Drug Research Institute, Lucknow, India.
Chetan D MeshramDivision of Virus Research and Therapeutics, CSIR-Central Drug Research Institute, Lucknow, India. chetan.meshram.cdri@csir.res.in.
Sathish Kumar MudedlaMedicinal and Process Chemistry Division, CSIR-Central Drug Research Institute, Lucknow, India. satish.mudedla.cdri@csir.res.in.

Funding

Biome Program GAP0487
6 · The paper itself

Abstract

The RNA-dependent RNA polymerase (RdRp) of Dengue virus (DENV) is a key antiviral target due to its essential and conserved role in viral replication. In this study, we have employed a similarity-guided virtual screening approach to the Maybridge compound library by combining molecular docking and molecular dynamics (MD) simulations with binding free energy calculations to identify and prioritize candidate allosteric site inhibitors for DENV-3 RdRp. A picogreen-based RdRp enzymatic assay was developed and validated for the biological evaluation of the prioritized compounds obtained from computational screening. GK00498 was identified as a moderately active molecule with an IC

Indexed as

Allosteric inhibiton mechanismAllosteric inhibitorsDENV-3 RdRp inhibitorsMolecular dynamics simulationsRdRp enzymatic assayVirtual screening

Identifiers

PMID42443542

What OpenQuestion holds

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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.