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嘧啶类似物作为潜在抗菌和抗增殖剂的分子对接、合成及生物学意义

Molecular docking, synthesis and biological significance of pyrimidine analogues as prospective antimicrobial and antiproliferative agents.

作者信息

Kumar Sanjiv, Kaushik Archana, Narasimhan Balasubramanian, Shah Syed Adnan Ali, Lim Siong Meng, Ramasamy Kalavathy, Mani Vasudevan

机构信息

1Faculty of Pharmaceutical Sciences, Maharshi Dayanand University, Rohtak, 124001 India.

2Faculty of Pharmacy, Universiti Teknologi MARA (UiTM), 42300 Bandar Puncak Alam, Selangor Darul Ehsan Malaysia.

出版信息

BMC Chem. 2019 Jul 9;13(1):85. doi: 10.1186/s13065-019-0601-z. eCollection 2019 Dec.

DOI:10.1186/s13065-019-0601-z
PMID:31384832
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC6661814/
Abstract

Pyrimidine nucleus is a significant pharmacophore that exhibited excellent pharmacological activities. A series of pyrimidine scaffolds was synthesized and its chemical structures were confirmed by physicochemical and spectral analysis. The synthesized compounds were evaluated for their antimicrobial potential towards Gram positive and negative bacteria as well as fungal species. They were also assessed for their anticancer activity toward a human colorectal carcinoma cell line (HCT116). Whilst results of antimicrobial potential revealed that compounds , , and exhibited better activity against tested microorganisms, the results of antiproliferative activity indicated that compounds and showed excellent activity against HCT116. Further, the molecular docking of pyrimidine derivatives , and with CDK8 (PDB id: 5FGK) protein indicated that moderate to better docking results within the binding pocket. Compounds and having significant antimicrobial and anticancer activities may be selected as lead compounds for the development of novel antimicrobial and anticancer agent, respectively.

摘要

嘧啶核是一种具有优异药理活性的重要药效基团。合成了一系列嘧啶骨架，并通过物理化学和光谱分析确定了其化学结构。对合成的化合物针对革兰氏阳性和阴性细菌以及真菌物种的抗菌潜力进行了评估。还评估了它们对人结肠癌细胞系（HCT116）的抗癌活性。虽然抗菌潜力结果表明化合物、、和对测试微生物表现出更好的活性，但抗增殖活性结果表明化合物和对HCT116表现出优异的活性。此外，嘧啶衍生物、和与CDK8（PDB编号：5FGK）蛋白的分子对接表明在结合口袋内有中等至较好的对接结果。具有显著抗菌和抗癌活性的化合物和可分别选作开发新型抗菌剂和抗癌剂的先导化合物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/d4b27bdc3a3c/13065_2019_601_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/4bd458a3bad9/13065_2019_601_Sch1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/1d2ecefb5e91/13065_2019_601_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/def3bf22cba8/13065_2019_601_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/c8064b70470f/13065_2019_601_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/09c1e1bedd09/13065_2019_601_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/951e87c6841e/13065_2019_601_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/0adb486b6118/13065_2019_601_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/e3551ce11061/13065_2019_601_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/d4b27bdc3a3c/13065_2019_601_Fig8_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/4bd458a3bad9/13065_2019_601_Sch1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/1d2ecefb5e91/13065_2019_601_Fig1_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/def3bf22cba8/13065_2019_601_Fig2_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/c8064b70470f/13065_2019_601_Fig3_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/09c1e1bedd09/13065_2019_601_Fig4_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/951e87c6841e/13065_2019_601_Fig5_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/0adb486b6118/13065_2019_601_Fig6_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/e3551ce11061/13065_2019_601_Fig7_HTML.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/4ea8/6661814/d4b27bdc3a3c/13065_2019_601_Fig8_HTML.jpg

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