Ultrasonication-assisted green synthesis, in silico EGFR-binding analysis, and cytotoxic evaluation of nitro-perimidines for non-small cell lung cancer.
1/5 보강
Three nitro-substituted 2,3-dihydro-1H-perimidine derivatives (ortho, meta-, and para-nitrophenyl) were synthesised via a novel, additive-free ultrasonication-assisted method with high yields (up to 9
APA
Gopinadh M, Sreehari AP, et al. (2026). Ultrasonication-assisted green synthesis, in silico EGFR-binding analysis, and cytotoxic evaluation of nitro-perimidines for non-small cell lung cancer.. Journal of computer-aided molecular design, 40(1), 44. https://doi.org/10.1007/s10822-025-00750-w
MLA
Gopinadh M, et al.. "Ultrasonication-assisted green synthesis, in silico EGFR-binding analysis, and cytotoxic evaluation of nitro-perimidines for non-small cell lung cancer.." Journal of computer-aided molecular design, vol. 40, no. 1, 2026, pp. 44.
PMID
41518432 ↗
Abstract 한글 요약
Three nitro-substituted 2,3-dihydro-1H-perimidine derivatives (ortho, meta-, and para-nitrophenyl) were synthesised via a novel, additive-free ultrasonication-assisted method with high yields (up to 90%). Their structures were validated experimentally and supported by DFT calculations, which also provided insight into the reaction mechanism. Further molecular docking, integrated with MD simulation studies, against the identified EGFR mutants revealed strong binding affinities and stable interactions, especially for the ortho-nitro derivative. To validate these findings, we performed ADME and toxicity analyses that confirmed favourable drug-likeness and safety profiles. Potent anticancer activity consistent with computational predictions was confirmed by MTT assays on NCI-H460 cells. Cell cycle analysis showed that the compounds induced phase-specific arrest, contributing to reduced cell viability. Apoptosis was further validated by Annexin V flow cytometry and AO/EB fluorescence imaging, which revealed early and late apoptotic populations. Overall, the compounds demonstrated strong apoptotic and antiproliferative activity.
🏷️ 키워드 / MeSH 📖 같은 키워드 OA만
- Humans
- ErbB Receptors
- Molecular Docking Simulation
- Carcinoma
- Non-Small-Cell Lung
- Antineoplastic Agents
- Apoptosis
- Lung Neoplasms
- Cell Line
- Tumor
- Cell Proliferation
- Green Chemistry Technology
- Cell Survival
- Drug Screening Assays
- Antitumor
- Structure-Activity Relationship
- Molecular Dynamics Simulation
- 2
- 3-dihydro-1H-perimidine
- ADME
- DFT
- EGFR inhibitors
- MD simulations
- MTT assay
… 외 4개
🏷️ 같은 키워드 · 무료전문 — 이 논문 MeSH/keyword 기반
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