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新型含1,2,3-三唑的双吡唑类化合物：合成、生物活性评价及分子对接

New 1,2,3-Triazole-Appended Bis-pyrazoles: Synthesis, Bioevaluation, and Molecular Docking.

作者信息

Danne Ashruba B, Deshpande Mukund V, Sangshetti Jaiprakash N, Khedkar Vijay M, Shingate Bapurao B

机构信息

Department of Chemistry, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431 004, Maharashtra, India.

Biochemical Sciences Division, CSIR-National Chemical Laboratory, Dr. Homi Bhabha Road, Pune 411008, Maharashtra, India.

出版信息

ACS Omega. 2021 Sep 13;6(38):24879-24890. doi: 10.1021/acsomega.1c03734. eCollection 2021 Sep 28.

DOI:10.1021/acsomega.1c03734
PMID:34604669
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC8482464/
Abstract

The present work describes design of a small library of new 1,2,3-triazole-appended bis-pyrazoles by using a molecular hybridization approach, and the synthesized hybrids were evaluated for their antifungal activity against different fungal strains, namely, , , , , , and . All the compounds exhibited broad-spectrum activity against the tested fungal strains with excellent minimum inhibitory concentration values. The molecular docking study against sterol 14α-demethylase (CYP51) could provide valuable insights into the binding modes and affinity of these compounds. Furthermore, these compounds were also evaluated for their antioxidant activity, which also resulted in promising data.

摘要

本研究描述了采用分子杂交方法设计一个新的含1,2,3-三唑的双吡唑小分子库，并对合成的杂化物针对不同真菌菌株，即、、、、、和的抗真菌活性进行了评估。所有化合物对测试的真菌菌株均表现出广谱活性，且最低抑菌浓度值优异。针对甾醇14α-脱甲基酶（CYP51）的分子对接研究可为这些化合物的结合模式和亲和力提供有价值的见解。此外，还对这些化合物的抗氧化活性进行了评估，结果也很有前景。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/ec8444659a4a/ao1c03734_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/5b52ad803a3d/ao1c03734_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/f6784397974a/ao1c03734_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/8c548d796e51/ao1c03734_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/b53dfb1b1087/ao1c03734_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/11a7fb828bf3/ao1c03734_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/f5898f2a092d/ao1c03734_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/ec8444659a4a/ao1c03734_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/5b52ad803a3d/ao1c03734_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/f6784397974a/ao1c03734_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/8c548d796e51/ao1c03734_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/b53dfb1b1087/ao1c03734_0009.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/11a7fb828bf3/ao1c03734_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/f5898f2a092d/ao1c03734_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/cd81/8482464/ec8444659a4a/ao1c03734_0007.jpg

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