Design and Synthesis of New Benzimidazole-Biphenyl Scaffolds as Anti-Inflammatory, Antioxidant Agents and Computational Screening.

IF 2.5 3区化学 Q3 BIOCHEMISTRY & MOLECULAR BIOLOGY

Chemistry & Biodiversity Pub Date : 2025-09-25 DOI:10.1002/cbdv.202502180

Praveen Kumar Gadeela, Jyothi K, Lakshmi Narayana Sharma Konidena, Veerabhadraiah Mallikanti, Amarnath Velidandi

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Abstract

A library of benzimidazole-biphenyl derivatives was synthesized via a series of condensation cyclization and Suzuki-Miyaura cross-coupling reactions. The new scaffolds were evaluated for their in vitro antioxidant and anti-inflammatory properties. The compound 7h presented potent antioxidant activity with a higher percentage of inhibition of 80.31% with an IC₅₀ value of 2.43 ± 0.4 µM, respectively. Compound 7c displayed promising antioxidant activity with a percentage of inhibition of 76.20% with IC₅₀ value of 2.90 ± 0.7 µM. Compounds 7e and 7f demonstrated the percentage of inhibition of 72%-74% with respect to antioxidant activity. Compound 7o demonstrated potent anti-inflammatory activity with a percentage of inhibition of about 89% with an IC₅₀ value of 16.55 ± 0.23 µM. Compound 7i displayed promising anti-inflammatory activity with a percentage inhibition of 87% with an IC₅₀ value of 16.87 ± 0.80 µM. Performed a molecular docking study of compound 7o against cyclooxygenase-2 (COX-2), scored a binding energy value of -9.8 kcal/mol and displayed essential H-bond and hydrophobic interactions. Prediction of pharmacokinetics revealed their encouraging drug-likeness properties.

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新型苯并咪唑-联苯抗炎、抗氧化支架的设计、合成及计算筛选。

通过一系列缩合环化反应和Suzuki-Miyaura交叉偶联反应合成了苯并咪唑-联苯衍生物库。对新支架的体外抗氧化和抗炎性能进行了评价。化合物7h表现出较强的抗氧化活性，抑制率为80.31%，IC50值为2.43±0.4µM。化合物7c具有良好的抗氧化活性，抑制率为76.20%，IC50值为2.90±0.7µM。化合物7e和7f对抗氧化活性的抑制率为72% ~ 74%。化合物70表现出较强的抗炎活性，抑制率约89%，IC50值为16.55±0.23µM。化合物7i具有良好的抗炎活性，抑制率为87%，IC50值为16.87±0.80µM。对化合物70与环氧合酶-2 （COX-2）进行了分子对接研究，获得了-9.8 kcal/mol的结合能值，并表现出必要的氢键和疏水相互作用。药代动力学预测揭示了它们令人鼓舞的药物相似特性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Chemistry & Biodiversity 环境科学-化学综合

CiteScore

3.40

自引率

10.30%

发文量

475

审稿时长

2.6 months

期刊介绍： Chemistry & Biodiversity serves as a high-quality publishing forum covering a wide range of biorelevant topics for a truly international audience. This journal publishes both field-specific and interdisciplinary contributions on all aspects of biologically relevant chemistry research in the form of full-length original papers, short communications, invited reviews, and commentaries. It covers all research fields straddling the border between the chemical and biological sciences, with the ultimate goal of broadening our understanding of how nature works at a molecular level. Since 2017, Chemistry & Biodiversity is published in an online-only format.