In Vitro and In Silico Evaluation of Cholinesterase Inhibition by Alkaloids Obtained from Branches of Eichler.

Alkaloids are natural products known as ethnobotanicals that have attracted increasing attention due to a wide range of their pharmacological properties. In this study, cholinesterase inhibitors were obtained from branches of Eichler (Menispermaceae), an endemic species from the Amazonian rainforest. Five alkaloids were isolated, and their structure was elucidated by a combination of 1D and 2D H and C NMR spectroscopy, HPLC-MS, and high-resolution MS: Lindoldhamine isomer / 569.

Creation of targeted compound libraries based on 3D shape recognition.

In the emerging field of drug discovery, rapid virtual screening methods become extremely valuable, especially when dealing with ultra-large databases of organic small bioactive molecules. In this work, we present a fast, computationally resource-efficient, and simple workflow for screening targeted compound libraries generated from ultra-large virtual chemical space. This workflow aims to find compounds with similar molecular 3D shapes with reference ones, and at the same time to expand chemical diversity and to identify new and potentially active scaffolds.