Virtual screening of piperine derivatives with potential anti-leishmanial activity

Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed. Pub Date : 2021-11-17 DOI:10.3390/mol2net-07-11814

Natália F de Sousa, Pollyana E Silva, H. Souza, Normando Costa, M. Scotti, L. Scotti, P. de Athayde Filho, J. Barbosa Filho

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Abstract

Abstract. Introduction: Piperine is a natural alkaloid found in Piper nigrum. This work aims to perform a virtual screening of 20 synthetic piperine derivatives with potential anti-leishmanial activity. Methodology: A classificatory prediction model concerning the Leishmania infantum Promastigote cell form in Knime software was built. The compounds were subjected to Molecular Docking in the Molegro Virtual Docker v.6.0.1 software, using the CYP51 target complexed to the inhibitor Fluconazole obtained from the Protein Data Bank. The molecules under study were submitted to a consensus calculation involving the activity probability obtained in the elaborated model, as well as in the molecular docking simulation performed. Results: The prediction model was more than 78% accurate in the test and in the cross-validation, selecting the 20 synthetic derivatives under study as potentially active for the promastigote form. In Docking, only

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具有抗利什曼原虫活性的胡椒碱衍生物的虚拟筛选

摘要胡椒碱是在胡椒中发现的一种天然生物碱。本研究旨在对20种具有潜在抗利什曼原虫活性的合成胡椒碱衍生物进行虚拟筛选。方法:在Knime软件中建立幼年利什曼原虫Promastigote细胞形态的分类预测模型。这些化合物在Molegro Virtual Docker v.6.0.1软件中进行分子对接，使用从蛋白质数据库获得的CYP51靶点与抑制剂氟康唑络合。将所研究的分子提交给共识计算，包括在精心设计的模型中获得的活动概率，以及在进行的分子对接模拟中。结果:该预测模型在检验和交叉验证中准确率均在78%以上，选择了20个对promastigote形式具有潜在活性的合成衍生物。只有在对接中

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Proceedings of MOL2NET'21, Conference on Molecular, Biomedical & Computational Sciences and Engineering, 7th ed.

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