In silico approach of 2,5-Diketopiperazines from marine organisms to neurodegenerative diseases
1 Chemistry Center, ICUAP, BUAP, Puebla, Pue., México.
2 Laboratory of Elucidation and Synthesis in Organic Chemistry, ICUAP, BUAP, Puebla, Pue., Mexico.
3 CONAHCYT, LESQO, ICUAP, BUAP, Puebla, Pue., México.
Research Article
GSC Biological and Pharmaceutical Sciences, 2024, 26(01), 094–106.
Article DOI: 10.30574/gscbps.2024.26.1.0552
Publication history:
Received on 23 November 2023; revised on 01 January 2024; accepted on 04 January 2024
Abstract:
In this paper we present an in silico studies of new biological active of 2,5-Diketopiperazines candidates, from Marine Organisms to neurodegenerative diseases particular for the neurodegenerative central nervous system to Alzheimer's, Huntington and Parkinson’s diseases. A total of 35 DKPs were studied, by structural similarity analysis obtained MAO-A/B, β/γ-Secretase, COX-1/2 enzymes targets obtained, to continue molecular docking studies compared to endogenous substrates and reference inhibitors, finding a multitarget potential to increase dopamine levels and decrease β-amyloid and PGE2 levels, which makes them excellent molecules for studies against neurodegenerative diseases. DKP4, DKP23 and DKP25 as inhibitors of the 6 enzymes and DKP15, DKP19, DKP21, DKP26 and DKP33 for β-Secretease specifically, the rest with multitarget potential, denoting that the DKP ring serves as a base to generate multitarget or unitarget compounds through modifications in substituents. Finally, DKPs present low bioaccumulation in the body, no toxicity, high feasibility of crossing hematoencephalic membrane and activity on the CNS, which makes them an interesting set of molecules for the search for alternatives against neurodegenerative diseases.
Keywords:
2,5-Diketopiperazines; Neurodegenerative diseases; In silico; MAO-A/B; β/γ-Secretease; COX-1/2
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Copyright © 2023 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0
