An activity prediction model for steroidal and triterpenoidal inhibitors of Acetylcholinesterase enzyme

BORIONI, JOSÉ L.*; CAVALLARO, VALERIA; PIERINI ADRIANA; MURRAY, ANA P.; PEÑÉÑORY ALICIA; PUIATTI, MARCELO; GARCIA, MANUELA*

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Springer Nature

Año: 2020 vol. 34 p. 1079 - 1079

0920-654X

owadays, the importance of computational methods in the design of therapeuticagents 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 IC 50 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 th