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用于新型嘧啶腈类候选物的环保型二氧化钛纳米催化剂的创新研究，通过计算机模拟研究评估其显著的抗氧化活性和抗炎作用。

Innovation of eco-friendly TiO2 nano catalyst for new pyrimidine carbonitiriles candidates, assessed for significant antioxidant activity, anti-inflammatory effects, and by insilico studies.

作者信息

Shehab Wesam S, El-Farargy Ahmed F, El-Gazzar Abdel Rahman B A, Haikal Hend A, Mouneir Samar M, Emwas Abdul-Hamid M, Jaremko Mariusz, Abdellattif Magda H

机构信息

Department of Chemistry, Faculty of Science, Zagazig University, Zagazig, Egypt.

Department of Organic Chemistry, National Research Centre, Dokki, Cairo, Egypt.

出版信息

PLoS One. 2025 May 29;20(5):e0313959. doi: 10.1371/journal.pone.0313959. eCollection 2025.

DOI:10.1371/journal.pone.0313959
PMID:40440313
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC12121771/
Abstract

Production of titanium dioxide nanoparticles (TiO2- NPs) is carried out in high quantities for an extensive range of applications. These nanoparticles have various physicochemical properties, which can affect their bioactivity. The Biginelli synthesis of 4-cyanobenzaldehyde, ethyl cyanoacetate, and thiourea in the presence of TiO2 nanoparticle yields 4-(4-cyanophenyl)-6-oxo-2-thioxohexahydropyrimidine-5-carbonitrile (1). This multi-component system is safe, eco-friendly, and non-toxic. The introduction of the new system saves time and reduces chemical usage. Compound (1) underwent reactions with various additional compounds such as (methyl iodide, chloroacetonitrile, chloroacetone, acrylonitrile, ethyl chloroacetate, and chloroacetic acid/benzaldehyde). The newly synthesized compounds possess remarkable anti-inflammatory and antioxidant activities, making them an excellent choice for therapeutic use.. The in-silico studies include molecular docking using MOE, Pharmacokinetics using Toxoradar, SAR, and DFT studies.

摘要

大量生产二氧化钛纳米颗粒（TiO₂-NPs）用于广泛的应用领域。这些纳米颗粒具有多种物理化学性质，这可能会影响它们的生物活性。在TiO₂纳米颗粒存在下，由4-氰基苯甲醛、氰基乙酸乙酯和硫脲进行Biginelli合成，得到4-(4-氰基苯基)-6-氧代-2-硫代六氢嘧啶-5-腈（1）。这个多组分体系安全、环保且无毒。新体系的引入节省了时间并减少了化学物质的使用。化合物（1）与各种其他化合物（如碘甲烷、氯乙腈、氯丙酮、丙烯腈、氯乙酸乙酯和氯乙酸/苯甲醛）发生反应。新合成的化合物具有显著的抗炎和抗氧化活性，使其成为治疗用途的极佳选择。计算机模拟研究包括使用MOE进行分子对接、使用Toxoradar进行药代动力学、SAR和DFT研究。

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