Identification of small-molecule ligands that bind to MiR-21 as potential therapeutics for endometriosis by screening ZINC database and in-vitro assays

Songping Liu, Liu S, Yuxing Yang, Yang Y, Wei Li, Li W, Tian X, Xin Tian, Cui H, Hongyan Cui, Qiong Zhang, Zhang Q
Gene · 2018 · vol. 662 , pp. 46–53 · doi:10.1016/j.gene.2018.03.094 · PMID:29625267 · W2796465865
article OA: closed CC0 ⤵ 6 in-corpus citations
View on OpenAlex View on PubMed View at publisher
⚙ AI-generated summary by gemini-2.5-flash-lite, 2026-06-07 ⓘ

This study identified small-molecule ligands binding to MiR-21 using ZINC database screening and in-vitro assays, potentially serving as therapeutics for endometriosis.

One-sentence paraphrase of the abstract; not a substitute for reading it. No clinical advice. How this works

Abstract

MicroRNA-21 (miR-21) is an important regulator of cell signaling pathways involved in the pathogenesis of endometriosis. Here, we attempted to discover new ligands of miR-21 pre-element by carrying out stepwise high-throughput virtual screening against a chemical library consisting of over 4 million lead-like compounds. In the procedure, a synthetic strategy that integrated empirical exclusion, molecular docking, druglikeness evaluation, consensus scoring and manual culling was employed to computationally identify seven promising hits from the large compound library, of which four were determined to have moderate or high affinity for miR-21 pre-element (KD range between 3.7 and 109 μM). We also evaluated the putative binding site and predicted interaction mode of pre-element with its identified compound ligands by inversion mutation of the wild-type pre-element to mutant [U11A/A20U], and explored the sequence-specific recognition in pre-element-ligand interactions by generating a background of numerous random RNA decoys. It was revealed that most of identified pre-element binders are positively charged to meet the electrostatic complementarity with the negative electrostatic potential surface of RNA molecule, and the compound selectivity seems related partially to their affinity.

My notes (saved in your browser only)

Condition tags

endometriosis

MeSH descriptors

Endometriosis MicroRNAs Binding Sites Binding Sites Databases, Factual Endometriosis Endometriosis Female High-Throughput Screening Assays Humans Lead Lead Ligands MicroRNAs MicroRNAs MicroRNAs Models, Molecular Molecular Docking Simulation Molecular Docking Simulation Protein Binding

Citation neighborhood

Papers in the corpus that this work cites (lower rings, blue) and that cite this one (upper rings, green). Dot size scales with the paper's in-corpus citation count — bigger dot = more influential within the endo/adeno field. Click a dot to open that paper. [ expand to 2 hops ] — adds papers reached through this work's immediate citers/citees. Heavier; up to 60 extra dots.

References (51)

Cited by (6)

Source provenance

europepmc
last seen: 2026-09-14T06:17:53.580500+00:00
openalex
last seen: 2026-06-10T17:14:06.276822+00:00
pubmed
last seen: 2026-05-13T22:19:49.066213+00:00
unpaywall
last seen: 2026-09-14T06:35:54.356137+00:00
License: CC0 · commercial use OK