利用离子液体催化剂合成、抗微生物和对接研究功能化铬酰基膦酸盐。

IF 3.9 2区 化学 Q2 CHEMISTRY, APPLIED Molecular Diversity Pub Date : 2024-07-31 DOI:10.1007/s11030-024-10941-6
Sowjanya Bandlapalli, Reddi Mohan Naidu Kalla, Venkata Narayana Palakollu, Gouthami Kuruvalli, Vaddi Damodara Reddy, Kholood A Dahlous, Jaewoong Lee
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引用次数: 0

摘要

2-hydorxybenzaldehydes, dicyanoethane, and dialkyl phosphonates 在氢氧化胆碱离子液体的催化下,在室温下同时进行 Knoevenagel, Pinner, and phospha-Michael 反应,合成功能化的铬基膦酸酯。由于反应条件温和,氢氧化胆碱的促进剂价格低廉,因此能以合理的成本生产出重要的含磷化合物。此外,无需任何萃取或色谱步骤即可获得所需的产品。该方案提供了一种简单、高产的合成官能化色烯基膦酸盐的替代技术。对合成的化合物进行了抗微生物活性和对接研究。标题化合物的分子对接研究证明了它们作为治疗剂对 DNA Gyrase B 和黑曲霉内切葡聚糖酶的抗菌和抗真菌抑制作用,并确定化合物 4a、4d、4l、4p 和 4q 有希望成为治疗微生物的候选化合物,其结合亲和力为 - 6.9 至 - 7.4 kcal/mol。
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Synthesis, anti-microbial, and docking studies of functionalized chromenyl phosphonates using ionic liquid catalyst.

Synthesis of functionalized chromenyl phosphonates by the reaction among 2-hydorxybenzaldehydes, dicyanoethane, and dialkyl phosphonates that was promoted by choline hydroxide ionic liquid catalyzes the simultaneous, Knoevenagel, Pinner, and phospha-Michael reactions, under neat condition at room temperature. Important phosphorus-containing compounds can be produced at a reasonable cost because of the mild reaction conditions and the inexpensive promoter choline hydroxide. Furthermore, the desired products can be obtained without the need for any extraction or chromatography steps. An alternate technique for the simple and high-yield synthesis of functionalized chromenyl phosphonates is offered by this protocol. The synthesized compounds were studied by anti-microbial activity and docking studies. The title compounds molecular docking investigations demonstrated their efficacy as therapeutic agents against DNA Gyrase B and Aspergillus niger endoglucanase in both antibacterial and antifungal inhibition, and they identified compounds 4a, 4d, 4l, 4p, and 4q as promising candidates for microbial treatment, with binding affinities ranging from - 6.9 to - 7.4 kcal/mol.

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来源期刊
Molecular Diversity
Molecular Diversity 化学-化学综合
CiteScore
7.30
自引率
7.90%
发文量
219
审稿时长
2.7 months
期刊介绍: Molecular Diversity is a new publication forum for the rapid publication of refereed papers dedicated to describing the development, application and theory of molecular diversity and combinatorial chemistry in basic and applied research and drug discovery. The journal publishes both short and full papers, perspectives, news and reviews dealing with all aspects of the generation of molecular diversity, application of diversity for screening against alternative targets of all types (biological, biophysical, technological), analysis of results obtained and their application in various scientific disciplines/approaches including: combinatorial chemistry and parallel synthesis; small molecule libraries; microwave synthesis; flow synthesis; fluorous synthesis; diversity oriented synthesis (DOS); nanoreactors; click chemistry; multiplex technologies; fragment- and ligand-based design; structure/function/SAR; computational chemistry and molecular design; chemoinformatics; screening techniques and screening interfaces; analytical and purification methods; robotics, automation and miniaturization; targeted libraries; display libraries; peptides and peptoids; proteins; oligonucleotides; carbohydrates; natural diversity; new methods of library formulation and deconvolution; directed evolution, origin of life and recombination; search techniques, landscapes, random chemistry and more;
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