Modelling of the structure-activity quantitative relationships (QSAR) of tipifarnib analogues with antichagasic activity

被引：0

作者：

Granados-Tavera K. ^{[1
]}

Tilvez E.A. ^{[1
]}

Ahumedo-Monterrosa M. ^{[2
]}

机构：

[1] Programa de Química, Facultad de Ciencias Básicas, Universidad de la Amazonia, Florencia, Caquetá

[2] CIPTEC, Programa de Tecnología en Producción Industrial, Fundación Universitaria Tecnológico Comfenalco, Cartagena

来源：

Informacion Tecnologica | 2019年 / 30卷 / 01期

关键词：

Chagas desease; Drugs; QSAR; Tipifarnib; Trypanosoma cruzi;

D O I：

10.4067/S0718-07642019000100003

中图分类号：

学科分类号：

摘要：

The method known as Quantitative Structure-Activity Relationship (QSAR) was applied to 33 Tipifarnib derived compounds. This was done with the aim of identifying the structural features responsible for the antichagasic activity against the Trypanosoma cruzi parasite, by simulating 33 molecules at the level of theory B3LYP/6-31+(d,p), followed by the evaluation of 1632 descriptors on the E-Dragon online platform. The model constructed by the descriptors RDF040v, E1p and R3e proved to be robust and predictive. The cross-validation yielded good values (R 2 =0.89; Q 2 =0.85), and R 2 m=0.47. The proposed 18 molecules show a great pharmacological potential, particularly the 52, 53, 54 y 55 with an estimated EC50 of 0.33, 0.18, 0.18, and 0.34 nM respectively. © 2019 Centro de Informacion Tecnologica. All Rights Reserved.

引用

页码：3 / 14

页数：11

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