Identification of Isoliensinine as a Novel CCR5 Inhibitor for the Prevention of Skeletal Muscle Atrophy Through Virtual Screening and Experimental Validation.

Taiqi Qu, Yujuan Chen, Yijia Zhang, Yuan Wang, Yixuan Li, Yanan Sun

Abstract read

In one paragraph

Article in Molecules (Basel, Switzerland), 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

–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

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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

6 authors.

Taiqi QuKey Laboratory of Functional Dairy, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, China.

Yujuan ChenDepartment of Nutrition and Health, China Agricultural University, Beijing 100091, China.

Yijia ZhangKey Laboratory of Functional Dairy, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, China.

Yuan WangDepartment of Nutrition and Health, China Agricultural University, Beijing 100091, China.ORCID 0009-0003-7491-3726

Yixuan LiDepartment of Nutrition and Health, China Agricultural University, Beijing 100091, China.

Yanan SunDepartment of Nutrition and Health, China Agricultural University, Beijing 100091, China.

Funding

Major Innovation Project of Henan Province 241110110100

6 · The paper itself

Abstract

Age-related skeletal muscle atrophy (sarcopenia) poses a major public health challenge, emphasizing the need for safe and effective interventions. Our previous studies demonstrated that C-C chemokine receptor type 5 (CCR5) is a key therapeutic target for skeletal muscle atrophy, as its activation by C-C motif chemokine ligand 11 (CCL11) promotes the dissociation and degradation of the structural protein α-actin, ultimately contributing to muscle loss. To identify potential CCR5 inhibitors, a database of 7860 natural alkaloids was constructed for pharmacophore-based virtual screening using the CCR5-Maraviroc crystal structure. Screening yielded 789 candidates, and subsequent batch molecular docking analysis identified Isoliensinine (ISO), a lotus seed alkaloid, as a potential CCR5 inhibitor with low binding energy (-10 kcal/mol) and stable hydrogen bonding interactions with Glu283 and Tyr251. Molecular dynamics simulations further confirmed the structural stability of the ISO-CCR5 complex. Molecular dynamics simulations further confirmed the structural stability of the ISO-CCR5 complex. In vitro, ISO dose-dependently inhibited CCL11-induced CCR5 activity (IC

Indexed as

CCR5 Receptor AntagonistsIsoquinolinesMuscle, SkeletalMuscular AtrophyReceptors, CCR5AnimalsCell LineHumansMiceMolecular Docking SimulationMolecular Dynamics SimulationMuscle Fibers, SkeletalCCR5 Receptor AntagonistsisoliensinineIsoquinolinesReceptors, CCR5C-C chemokine receptor type 5 (CCR5)Isoliensinine (ISO)molecular dockingmolecular dynamics simulationspharmacophore-based virtual screeningskeletal muscle atrophy

Identifiers

PMID42653918

DOI10.3390/molecules31162837

PMCPMC13515186

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.