探索Lamiaceae的二类植物作为潜在的多目标疗法来治疗莱什曼病和查加斯病
Renata Priscila Barros de Menezes1, Edileuza Bezerra de Assis1, Natália Ferreira de Sousa1
1Programa de Pós-Graduação Em Produtos Naturais E Sintéticos Bioativos, Universidade Federal da Paraíba, João Pessoa, PB, 58051-900, Brazil.
研究人员选了Lamiaceae植物化合物,识别了针对Leishmania和Trypanosoma cruzi的潜在多目标活性的新型分子,为被忽视的热带疾病提供了新的治疗候选者.
科学领域:
- 药用化学 医学化学
- 计算生物学 计算生物学
- 寄生虫学的寄生虫学
背景情况:
- 被忽视的热带疾病,如莱什曼病和查加斯病,对全球健康造成重大负担.
- 现有的治疗方法有限,需要发现新的治疗药物.
研究的目的:
- 识别来自兰氏植物家族的新型多重目标小分子,对莱什曼菌和Trypanosoma cruzi有效.
- 通过计算选和验证被忽视的热带疾病的潜在候选药物.
主要方法:
- 基于联结体的虚拟查4150种Lamiaceae二次代谢物.
- 开发随机森林的预测模型,用于抗莱什曼和抗松体活性.
- 对关键寄生体酶进行分子对接模拟.
- 在实验室验证针对莱什马尼亚和Trypanosoma cruzi的选定化合物.
主要成果:
- 随机森林模型在预测活动方面实现了超过72%的准确性.
- 确定了82个具有潜在多目标活性的分子.
- 19个分子被优先考虑对接,其中化合物12,18和19显示出高结合亲和力.
- 在体外测试证实了化合物3,4和5的抗莱什曼和抗松体活性.
- 发现了这些化合物的新型抗莱什曼和抗松体活性.
结论:
- 该研究确定了来自Lamiaceae家族的有希望的新型多目标治疗候选者.
- 这些化合物显示出治疗莱什曼病和查加斯病的潜力.
- 对于这些潜在的药物线索,需要进一步进行生物评估和开发.
更多相关视频
08:17Deciphering the Molecular Mechanism and Function of Pore-Forming Toxins Using Leishmania major
Published on: October 28, 2022
12:02An Efficient Method for the Synthesis of Peptoids with Mixed Lysine-type/Arginine-type Monomers and Evaluation of Their Anti-leishmanial Activity
Published on: November 2, 2016
相关概念视频
Targets for Drug Action: Overview
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
Antiasthma Drugs: Leukotriene Modifiers
Leukotriene modifiers work through two distinct mechanisms:
Targeted Cancer Therapies
There are several types of targeted therapies against...
Direct-Acting Cholinergic Agonists: Chemistry and Structure-Activity Relationship
The direct-acting...
