Evidence map›Paper›PMID 41940996›Full record

ArticleJournal of computer-aided molecular design2026

Combined computational and classical medicinal chemistry procedure to disclose novel pyrrole-based compounds as potential antituberculosis agents.

Rino Ragno, Clemens Zwergel, Sergio Valente, Roberta Astolfi, Chiara Lambona, Eleonora Proia, Lidia Giuliani, Scott G Franzblau, Rossella Fioravanti, Antonello Mai

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In one paragraph

Article in Journal of computer-aided molecular design, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

0numbers the graph read from it
0cells of the map it votes in
0citing papers 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

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

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

10 authors.

Rino RagnoRome Center for Molecular Design, Department of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185, Rome, Italy. rino.ragno@uniroma1.it.
Clemens ZwergelDepartment of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, Rome, 00185, Italy.
Sergio ValenteDepartment of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, Rome, 00185, Italy.
Roberta AstolfiRome Center for Molecular Design, Department of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, 00185, Rome, Italy.
Chiara LambonaDepartment of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, Rome, 00185, Italy.
Eleonora ProiaDepartment of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, Rome, 00185, Italy.
Lidia GiulianiDepartment of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, Rome, 00185, Italy.
Scott G FranzblauInstitute for Tuberculosis Research, Department of Pharmaceutical Sciences, University of Illinois Chicago, 833 South Wood Street, Chicago, IL, 60612, USA.
Rossella FioravantiDepartment of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, Rome, 00185, Italy. rossella.fioravanti@uniroma1.it.
Antonello MaiDepartment of Drug Chemistry and Technologies, Sapienza University of Rome, Piazzale Aldo Moro 5, Rome, 00185, Italy.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Tuberculosis (TB) remains a major global health challenge, worsened by the rise of multidrug-resistant (MDR) and extensively drug-resistant (XDR) strains. In this study, we employed a combined computational and medicinal chemistry approach to design, synthesize, and evaluate new pyrrole-based analogues of Sudoterb (1, LL-3858) as potential anti-TB agents. Ligand-based quantitative structure-activity relationships (QSAR) and 3-D QSAR models, as well as structure-based docking and COMBINE analyses, were developed and used to analyze the anti-TB structural determinants and investigate the putative targeting to the MmpL3 transporter. Nineteen new analogues, belonging to amide (2a-j) and carbamate (3a-i) series, were synthesized and tested against Mycobacterium tuberculosis H37Rv resistant strain using the microplate Alamar Blue assay. Most of the synthesized analogues showed enhanced potency compared to Sudoterb (MIC = 20.7 µM), with 2i (MIC = 2.8 µM) and 3 h (MIC = 2.4 µM) emerging as the most potent and selective derivatives (IC

Indexed as

Antitubercular AgentsMycobacterium tuberculosisPyrrolesAnimalsBacterial ProteinsChemistry, PharmaceuticalDrug DesignHumansMembrane Transport ProteinsMicrobial Sensitivity TestsMolecular Docking SimulationQuantitative Structure-Activity RelationshipAntitubercular AgentsBacterial ProteinsMembrane Transport ProteinsMmpL3 protein, Mycobacterium tuberculosisPyrroles3-D QSARMolecular DockingMycobacterium tuberculosis H37Rv resistant strainPotential MmpL3 inhibitorsSynthesis of new antitubercular compounds

Identifiers

PMID41940996
PMCPMC13053371

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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.