info:eu-repo/semantics/article
An activity prediction model for steroidal and triterpenoidal inhibitors of acetylcholinesterase enzyme
Fecha
2020-07-07Registro en:
Borioni, José Luis; Cavallaro, Valeria; Pierini, Adriana Beatriz; Murray, Ana Paula; Peñeñory, Alicia Beatriz; et al.; An activity prediction model for steroidal and triterpenoidal inhibitors of acetylcholinesterase enzyme; Springer; Journal of Computer-Aided Molecular Design; 34; 7-7-2020; 1079-1090
0920-654X
1573-4951
CONICET Digital
CONICET
Autor
Borioni, José Luis
Cavallaro, Valeria
Pierini, Adriana Beatriz
Murray, Ana Paula
Peñeñory, Alicia Beatriz
Puiatti, Marcelo
García, Manuela Emila
Resumen
Nowadays, the importance of computational methods in the design of therapeutic agents in a more efficient way is indisputable. Particularly, these methods have been important in the design of novel acetylcholinesterase enzyme inhibitors related to Alzheimer’s disease. In this sense, in this report a computational model of linear prediction of acetylcholinesterase inhibitory activity of steroids and triterpenes is presented. The model is based in a correlation between binding energies obtained from molecular dynamic simulations (after docking studies) and IC50 values of a training set. This set includes a family of natural and semi-synthetic structurally related alkaloids reported in bibliography. These types of compounds, with some structural complexity, could be used as building blocks for the synthesis of many important biologically active compounds Therefore, the present study proposes an alternative based on the use of conventional and easily accessible tools to make progress on the rational design of molecules with biological activity.