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Vol. 16 No. 1 (2025)
Vol. 16 Núm. 1 (2025): Vol. 16 Núm. 1 (2025): Vol 16, Núm.1 (2025): Enero - Junio

Artículos de investigación / Research papers

COMPUTATIONAL STUDY OF ANANDAMIDE ANALOGUES AS LIGANDS FOR CB1 CANNABINOID RECEPTORS

https://doi.org/10.19053/uptc.01217488.v16.n1.2025.16794

Published 2025-04-20

  • Wilson Elias Rozo Nuñez
    • ,
  • Lyda Rosmary Rojas Bustamante
    • ,
  • Agobardo Cárdenas Chaparro
    • ,
  • Fabio Mayorga Niño
    • ,
  • Teodorico Castro Ramalho
    • ,
  • Karen Astrid Arias Soler

Wilson Elias Rozo Nuñez
Docente UPTC

Lyda Rosmary Rojas Bustamante


Agobardo Cárdenas Chaparro


Fabio Mayorga Niño


Teodorico Castro Ramalho


Karen Astrid Arias Soler


Abstract

Anandamide, also known as N-arachidonoylethanolamide (AEA), is an endocannabinoid compound synthesized from phospholipids present in cell membranes, including those of the brain and peripheral nervous system. The in-silico study of this compound not only sheds light on the intricate biological mechanisms that govern our physiology, but also promises to unlock new therapeutic strategies to improve quality of life and treat a wide variety of medical disorders. This study focuses on the prediction of the absorption, distribution, metabolism, excretion, and toxicity (ADME/T) processes of AEA and 30 new analogues using computational tools such as SwissADME, ProTox-II and VenomPred. Additionally, the molecular binding of AEA analogues to the human endocannabinoid receptor type 1 (CB1) was evaluated. The results showed that all compounds exhibited acceptable oral bioavailability, and that only two compounds permeate the blood–brain barrier (BBB) (11 and 12). Toxicity data indicated that 26 ligands are in class 4. Molecular docking identified five analogues (10, 23, 24, 29 and 30) with optimal free energy values. This study highlights AEA analogues as compounds with pharmaceutical applications.

Keywords

Anandamide, CB1 receptor, molecular docking, ADMET prediction

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