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虚拟筛选与木脂素类抗利什曼原虫活性的体外评价

Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans.

机构信息

Laboratory of Cheminformatics, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, João Pessoa-PB 58051-900, Brazil.

Multi-User Characterization and Analysis Laboratory, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Paraíba, João Pessoa-PB 58051-900, Brazil.

出版信息

Molecules. 2020 May 12;25(10):2281. doi: 10.3390/molecules25102281.

DOI:10.3390/molecules25102281
PMID:32408657
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7288103/
Abstract

Leishmaniasis is endemic in at least 98 countries. Due to the high toxicity and resistance associated with the drugs, we chose lignans as an alternative, due to their favorable properties of absorption, distribution, metabolism, excretion, and toxicity (ADMET). To investigate their leishmanicidal potential, the biological activities of a set of 160 lignans were predicted using predictive models that were built using data for and . A combined analysis, based on ligand and structure, and several other computational approaches were used. The results showed that the combined analysis was able to select 11 lignans with potential activity against and 21 lignans against , with multitargeting effects and low or no toxicity. Of these compounds, four were isolated from the species (Nees) Lindau. All of the identified compounds were able to inhibit the growth of promastigotes, with the most active compound, () epipinoresinol-4--β-d-glucopyranoside, presenting an IC value of 5.39 µM and IC value of 36.51 µM for . Our findings indicated the potential of computer-aided drug design and development and demonstrated that lignans represent promising prototype compounds for the development of multitarget drugs against leishmaniasis.

摘要

利什曼病在至少 98 个国家流行。由于与药物相关的高毒性和耐药性，我们选择木脂素作为替代品，因为它们具有良好的吸收、分布、代谢、排泄和毒性（ADMET）特性。为了研究它们的杀利什曼原虫活性，我们使用基于和数据构建的预测模型预测了一组 160 种木脂素的生物活性。基于配体和结构的综合分析以及其他几种计算方法被用于分析。结果表明，综合分析能够选择 11 种对和具有潜在活性的木脂素，21 种对具有多靶点作用且毒性低或无毒性的木脂素。其中四种化合物从物种中分离出来（Nees）林道。所有鉴定出的化合物都能够抑制 前鞭毛体的生长，最活跃的化合物（）表松脂醇-4--β-d-吡喃葡萄糖苷，对的 IC 值为 5.39 µM，对的 IC 值为 36.51 µM。我们的研究结果表明了计算机辅助药物设计和开发的潜力，并证明了木脂素代表了开发针对利什曼病的多靶点药物的有前途的原型化合物。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/996193032054/molecules-25-02281-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/bb2db64e8dcc/molecules-25-02281-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/e64366f5a086/molecules-25-02281-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/95c79c94469a/molecules-25-02281-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/eb8253135c96/molecules-25-02281-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/23266320e30b/molecules-25-02281-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/b5b6ef5b6bc6/molecules-25-02281-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/3db80662ba56/molecules-25-02281-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/33467492efd3/molecules-25-02281-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/31f01c96d8bc/molecules-25-02281-g009a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/f7ae550178ea/molecules-25-02281-g010a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/1e3c4c2c392b/molecules-25-02281-g011a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/996193032054/molecules-25-02281-g012.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/bb2db64e8dcc/molecules-25-02281-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/e64366f5a086/molecules-25-02281-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/95c79c94469a/molecules-25-02281-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/eb8253135c96/molecules-25-02281-g004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/23266320e30b/molecules-25-02281-g005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/b5b6ef5b6bc6/molecules-25-02281-g006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/3db80662ba56/molecules-25-02281-g007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/33467492efd3/molecules-25-02281-g008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/31f01c96d8bc/molecules-25-02281-g009a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/f7ae550178ea/molecules-25-02281-g010a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/1e3c4c2c392b/molecules-25-02281-g011a.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3a21/7288103/996193032054/molecules-25-02281-g012.jpg

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