Issue 46, 2019, Issue in Progress

Exploring the chemical space and the bioactivity profile of lactams: a chemoinformatic study

Abstract

Lactams are a class of compounds important for drug design, due to their great variety of potential therapeutic applications, spanning cancer, diabetes, and infectious diseases. So far, the biological profile and chemical diversity of lactams have not been characterized in a systematic and detailed manner. In this work, we report the chemoinformatic analysis of beta-, gamma-, delta- and epsilon-lactams present in databases of approved drugs, natural products, and bioactive compounds from the large public database ChEMBL. We identified the main biological targets in which the lactams have been evaluated according to their chemical classification. We also identified the most frequent scaffolds and those that can be prioritized in chemical synthesis, since they are scaffolds with potential biological activity but with few reported analogs. Results of the biological and chemoinformatic analysis of lactams indicate that spiro- and bridged-lactams belong to classes with the lowest number of compounds and unique scaffolds, and some showing activity against specific targets. Information obtained from this analysis allows focusing the design of new chemical structures in less explored spaces and with increased possibilities of success.

Graphical abstract: Exploring the chemical space and the bioactivity profile of lactams: a chemoinformatic study

Supplementary files

Article information

Article type
Paper
Submitted
26 Jun 2019
Accepted
17 Aug 2019
First published
28 Aug 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 27105-27116

Exploring the chemical space and the bioactivity profile of lactams: a chemoinformatic study

F. I. Saldívar-González, E. Lenci, A. Trabocchi and J. L. Medina-Franco, RSC Adv., 2019, 9, 27105 DOI: 10.1039/C9RA04841C

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