---
title: "Isoflavone-derived mitochondrial complex I inhibitor IV-16 shows potent activity against NSCLC"
id: "pubmed-42217500"
canonical_url: "https://medichelpline.com/clinical-feed/pubmed-42217500"
content_type: "clinical_feed_article"
specialty: "Oncology"
source_name: "PubMed / NCBI"
source_url: "https://pubmed.ncbi.nlm.nih.gov/42217500/"
doi: "10.1016/j.bioorg.2026.110036"
published_at: "2026-09-05T00:00:00.000Z"
evidence_level: "Journal Article"
license: "CC-BY-NC-4.0 / Informational Use"
---
# Isoflavone-derived mitochondrial complex I inhibitor IV-16 shows potent activity against NSCLC
## Provenance & Clinical Metadata
- **Canonical URL:** https://medichelpline.com/clinical-feed/pubmed-42217500
- **Specialty:** [Oncology](https://medichelpline.com/clinical-feed/oncology.md)
- **Primary Source:** PubMed / NCBI
- **Source URL:** [Original Journal Publication](https://pubmed.ncbi.nlm.nih.gov/42217500/)
- **DOI:** [10.1016/j.bioorg.2026.110036](https://doi.org/10.1016%2Fj.bioorg.2026.110036)
- **Published At:** 2026-09-05T00:00:00.000Z
- **Evidence Rating:** Journal Article
## Executive GIST (TL;DR)
- Non-small cell lung cancer (NSCLC) remains a leading cause of cancer mortality and motivates discovery of new therapeutics targeting tumor bioenergetics. - The study designed and synthesized 27 novel **isoflavone** derivatives to optimize a prior complex I inhibitor, DBI-2. - Compound **IV-16** emerged as the most active analog, with an antiproliferative IC50 of **0.43 μM** against human NSCLC A549 cells and ~2.7-fold greater potency than DBI-2, while showing low cytotoxicity to normal cells. - IV-16 suppressed the cellular oxygen consumption rate (OCR); this inhibition was reversed by the complex II substrate succinate, supporting selective inhibition of **mitochondrial complex I**. - Molecular dynamics simulations supported a binding mode for IV-16 involving dominant interactions with residues **GLU204** and **PHE86** in complex I. - In vitro, IV-16 inhibited A549 cell migration and induced apoptosis. - IV-16 activated the **AMPK** signaling pathway and inhibited the downstream **mTOR/S6** axis, triggering autophagy. - In silico ADMET predictions indicated favorable pharmacokinetic properties and low predicted toxicity risk for IV-16. - The report presents structure-activity relationships (SAR) across the 27 isoflavone derivatives and identifies IV-16 as a promising lead for further development against NSCLC. - Details on in vivo efficacy, full experimental protocols, and comprehensive safety profiling were not reported in the abstract and would require consultation of the full text for confirmation.
## Clinical Analysis & Structured Key Points
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Epub 2026 May 25. # Design, synthesis, and mechanistic study of novel isoflavone derivatives as mitochondrial complex I inhibitors for non-small cell lung cancer treatment [Jiawei Liu](https://pubmed.ncbi.nlm.nih.gov/?term=Liu+J&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Ni Meng](https://pubmed.ncbi.nlm.nih.gov/?term=Meng+N&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Rulan Li](https://pubmed.ncbi.nlm.nih.gov/?term=Li+R&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Mengru Liu](https://pubmed.ncbi.nlm.nih.gov/?term=Liu+M&cauthor_id=42217500)[ 2 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-2 "College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050024, China."), [Yueshan Ma](https://pubmed.ncbi.nlm.nih.gov/?term=Ma+Y&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Xifu Liu](https://pubmed.ncbi.nlm.nih.gov/?term=Liu+X&cauthor_id=42217500)[ 3 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-3 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: xfliu@hebtu.edu.cn."), [Jing Chen](https://pubmed.ncbi.nlm.nih.gov/?term=Chen+J&cauthor_id=42217500)[ 4 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-4 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: jingchen@hebtu.edu.cn."), [Yu Cheng](https://pubmed.ncbi.nlm.nih.gov/?term=Cheng+Y&cauthor_id=42217500)[ 5 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#full-view-affiliation-5 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: chengyu@hebtu.edu.cn.") Affiliations Expand ### Affiliations * 1 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. * 2 College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050024, China. * 3 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: xfliu@hebtu.edu.cn. * 4 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: jingchen@hebtu.edu.cn. * 5 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: chengyu@hebtu.edu.cn. * PMID: **42217500** * DOI: [ 10.1016/j.bioorg.2026.110036 ](https://doi.org/10.1016/j.bioorg.2026.110036) Item in Clipboard # Design, synthesis, and mechanistic study of novel isoflavone derivatives as mitochondrial complex I inhibitors for non-small cell lung cancer treatment Jiawei Liu et al. Bioorg Chem. 2026. Show details Display options Display options Format Abstract PubMed PMID Bioorg Chem Actions * [ Search in PubMed ](https://pubmed.ncbi.nlm.nih.gov/?term=%22Bioorg+Chem%22%5Bjour%5D&sort=date&sort_order=desc) * [ Search in NLM Catalog ](https://www.ncbi.nlm.nih.gov/nlmcatalog?term=%22Bioorg+Chem%22%5BTitle+Abbreviation%5D) * [ Add to Search ](https://pubmed.ncbi.nlm.nih.gov/42217500/) . 2026 Sep 5:179:110036. doi: 10.1016/j.bioorg.2026.110036. Epub 2026 May 25. ### Authors [Jiawei Liu](https://pubmed.ncbi.nlm.nih.gov/?term=Liu+J&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Ni Meng](https://pubmed.ncbi.nlm.nih.gov/?term=Meng+N&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Rulan Li](https://pubmed.ncbi.nlm.nih.gov/?term=Li+R&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Mengru Liu](https://pubmed.ncbi.nlm.nih.gov/?term=Liu+M&cauthor_id=42217500)[ 2 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-2 "College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050024, China."), [Yueshan Ma](https://pubmed.ncbi.nlm.nih.gov/?term=Ma+Y&cauthor_id=42217500)[ 1 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-1 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China."), [Xifu Liu](https://pubmed.ncbi.nlm.nih.gov/?term=Liu+X&cauthor_id=42217500)[ 3 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-3 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: xfliu@hebtu.edu.cn."), [Jing Chen](https://pubmed.ncbi.nlm.nih.gov/?term=Chen+J&cauthor_id=42217500)[ 4 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-4 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: jingchen@hebtu.edu.cn."), [Yu Cheng](https://pubmed.ncbi.nlm.nih.gov/?term=Cheng+Y&cauthor_id=42217500)[ 5 ](https://pubmed.ncbi.nlm.nih.gov/42217500/#short-view-affiliation-5 "Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: chengyu@hebtu.edu.cn.") ### Affiliations * 1 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. * 2 College of Chemistry and Materials Science, Hebei Normal University, Shijiazhuang 050024, China. * 3 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: xfliu@hebtu.edu.cn. * 4 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: jingchen@hebtu.edu.cn. * 5 Ministry of Education Key Laboratory of Molecular and Cellular Biology; Hebei Anti-Tumor Molecular Target Technology Innovation Center; Hebei Research Center of the Basic Discipline of Cell Biology; College of Life Science, Hebei Normal University, Shijiazhuang 050024, China. Electronic address: chengyu@hebtu.edu.cn. * PMID: **42217500** * DOI: [ 10.1016/j.bioorg.2026.110036 ](https://doi.org/10.1016/j.bioorg.2026.110036) Item in Clipboard Full text links Cite Display options Display options Format Abstract PubMed PMID ## Abstract Non-small cell lung cancer (NSCLC) remains the most prevalent and lethal form of lung cancer, highlighting an urgent need for novel therapeutic agents. Given its status as a critical hub for tumor bioenergetics, mitochondrial complex I has emerged as a promising therapeutic target. In this study, to optimize the efficacy of our previously identified mitochondrial complex I inhibitor DBI-2, we designed and synthesized 27 novel isoflavone derivatives. Among them, compound IV-16 exhibited the most potent antiproliferative activity against human NSCLC A549 cells (IC50 = 0.43 μM), demonstrating a 2.7-fold increase in potency compared to the lead compound DBI-2, while maintaining low cytotoxicity against normal cells. Mechanistically, compound IV-16 suppressed the cellular oxygen consumption rate, which could be reversed by the complex II substrate succinate, confirming its specific inhibition of mitochondrial complex I. This binding mode was further elucidated by molecular dynamics simulations, highlighting dominant interactions with key residues GLU204 and PHE86. Furthermore, compound IV-16 significantly inhibited cell migration and induced apoptosis in vitro. Notably, compound IV-16 triggered autophagy by activating the AMPK signaling pathway and subsequently inhibiting the downstream mTOR/S6 axis. In silico ADMET prediction further indicated that compound IV-16 possesses favorable pharmacokinetic profiles and low toxicity risks. Collectively, this study elucidates the structure-activity relationships of these novel isoflavone derivatives and identifies compound IV-16 as a promising mitochondrial complex I inhibitor with therapeutic potential for the treatment of NSCLC. **Keywords:** Isoflavone; Mitochondrial complex I; Molecular dynamics simulation; Non-small cell lung cancer. Copyright © 2024. Published by Elsevier Inc. [PubMed Disclaimer](https://pubmed.ncbi.nlm.nih.gov/disclaimer/) ## Conflict of interest statement Declaration of competing interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper. ## Similar articles * [ Novel 5,7-Diazaindole-based ERK5 inhibitor induces endoplasmic reticulum stress and mitochondrial apoptosis in non-small cell lung Cancer. ](https://pubmed.ncbi.nlm.nih.gov/41570587/) Tian B, Li Y, Xue P, Chen R, Lv S, He L, Lin G, Xiao J, Long L, Cao G, Guo C, Huang L.Tian B, et al.Bioorg Chem. 2026 Mar;170:109512. doi: 10.1016/j.bioorg.2026.109512. Epub 2026 Jan 16.Bioorg Chem. 2026.PMID: 41570587 * [ Design and synthesis of novel Thiazolo[5,4-b]pyridine de
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