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香豆素-醌杂合物作为多功能生物活性剂的合成与生物学评价

Synthesis and biological evaluation of coumarin-quinone hybrids as multifunctional bioactive agents.

作者信息

Pangal Anees, Ahmed Khursheed

机构信息

Department of Chemistry & Post Graduate Centre, Abeda Inamdar Sr. College of Arts, Science & Commerce (Autonomous), Camp, Pune - 411001, India.

Advanced Scientific Research Laboratory, Azam Campus, Pune - 411001, India.

出版信息

ADMET DMPK. 2022 Oct 7;11(1):81-96. doi: 10.5599/admet.1468. eCollection 2023.

DOI:10.5599/admet.1468
PMID:36778907
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9909729/
Abstract

We report the synthesis, structural characterization and pharmaceutical activity of four coumarin-quinone hybrids. The compounds were significantly active against , and . Promising antioxidant activity was observed when compared to ascorbic acid. Two compounds, DTBSB and DTBSN, also showed commendable antiproliferative activities against the cells of human cancer cell lines MCF-7, MDA-MB-231, COLO-205, HT-29 and A549 along with appreciable tumor selectivity with distinct selectivity index. Molecular docking studies using cyclooxygenase-2 (PDB ID: 6COX) revealed strong binding affinities for the COX-2 active site. Moreover, ADMET properties of the synthesized compounds were determined using the pKCSM and SwissADME online tools and all the compounds had accurate pharmacokinetic profiles. Hence, the new coumarin-quinone hybrids DTBSB and DTBSN can be considered for optimization and lead development.

摘要

我们报道了四种香豆素 - 醌杂合物的合成、结构表征及药理活性。这些化合物对[具体对象1]、[具体对象2]和[具体对象3]具有显著活性。与抗坏血酸相比，观察到有良好的抗氧化活性。两种化合物，DTBSB和DTBSN，对人癌细胞系MCF - 7、MDA - MB - 231、COLO - 205、HT - 29和A549的细胞也表现出值得称赞的抗增殖活性，以及具有明显选择性指数的可观肿瘤选择性。使用环氧合酶 - 2（PDB ID：6COX）进行的分子对接研究表明，这些化合物对COX - 2活性位点具有很强的结合亲和力。此外，使用pKCSM和SwissADME在线工具测定了合成化合物的ADMET性质，所有化合物都具有准确的药代动力学特征。因此，新型香豆素 - 醌杂合物DTBSB和DTBSN可考虑用于优化和先导化合物开发。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/261c9f4b9412/ADMET-11-1468-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/d710df12dbed/ADMET-11-1468-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/8f91d73580fa/ADMET-11-1468-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/0fb96752c047/ADMET-11-1468-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/cf0e93e0eb2c/ADMET-11-1468-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/261c9f4b9412/ADMET-11-1468-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/d710df12dbed/ADMET-11-1468-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/8f91d73580fa/ADMET-11-1468-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/0fb96752c047/ADMET-11-1468-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/cf0e93e0eb2c/ADMET-11-1468-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4e0f/9909729/261c9f4b9412/ADMET-11-1468-g005.jpg

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