Evidence map›Paper›PMID 41169568›Full record

ArticleJACS Au2025

Structure-Activity Relationship of the Diaminobutyric Acid Residues in Polymyxins.

Wendong Ma, Xukai Jiang, Kaijie Mu, Sixin Tian, Heidi H Yu, Hasini Wickremasinghe, Tony Velkov, Kade D Roberts, Nitin A Patil, Jian Li

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in JACS Au, 2025. 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
–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

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.

Wendong MaBiomedicine Discovery Institute, Infection Program, Department of Microbiology, Monash University, Melbourne, VIC 3800, Australia.ORCID https://orcid.org/0000-0002-0845-7158
Xukai JiangNational Glycoengineering Research Center, Shandong University, Qingdao 266237, Shandong, China.ORCID https://orcid.org/0000-0002-3624-8732
Kaijie MuBiomedicine Discovery Institute, Infection Program, Department of Microbiology, Monash University, Melbourne, VIC 3800, Australia.
Sixin TianBiomedicine Discovery Institute, Infection Program, Department of Microbiology, Monash University, Melbourne, VIC 3800, Australia.
Heidi H YuBiomedicine Discovery Institute, Infection Program, Department of Microbiology, Monash University, Melbourne, VIC 3800, Australia.
Hasini WickremasingheBiomedicine Discovery Institute, Infection Program, Department of Microbiology, Monash University, Melbourne, VIC 3800, Australia.
Tony VelkovBiomedicine Discovery Institute, Infection Program, Department of Pharmacology, Monash University, Melbourne, VIC 3800, Australia.ORCID https://orcid.org/0000-0002-0017-7952
Kade D RobertsBiomedicine Discovery Institute, Infection Program, Department of Microbiology, Monash University, Melbourne, VIC 3800, Australia.
Nitin A PatilCenter for Drug Discovery, Research Triangle Institute International, Research Triangle Park, North Carolina 27709, United States.ORCID https://orcid.org/0000-0003-0422-9411
Jian LiBiomedicine Discovery Institute, Infection Program, Department of Microbiology, Monash University, Melbourne, VIC 3800, Australia.ORCID https://orcid.org/0000-0001-7953-8230

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Multidrug-resistant Gram-negative bacteria have caused a serious threat to global health, and polymyxins are an important last-line therapy. As resistance to polymyxins is emerging, understanding the structure-activity relationship (SAR) of the polymyxins can facilitate the discovery of novel antimicrobial lipopeptides with improved antibacterial activity. However, l-2,4-diaminobutyric acid (Dab) is a key amino acid for the antibacterial activity of polymyxins, and the SAR of five Dab residues has not been well studied. Here, we employed an all-atom molecular dynamics simulation approach by integrating a lipidomics-informed outer membrane (OM)-based model and systematically investigated the SAR of the five Dab residues, specifically the length of their side chains. The impact of the length of the Dab side chain on three activity-related aspects, namely, the conformation of polymyxins, OM penetration ability, and membrane deformation, was systematically examined at the atomic level and compared with

Indexed as

Acinetobacter baumanniidiaminobutyric acidmolecular dynamicspolymyxinstructure−activity relationship

Identifiers

PMID41169568
PMCPMC12569703

What Socratic holds

Textmetadata
LicenceCC BY-NC-ND
Read underepoch 390

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 Socratic graph.