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Titre: Identification of 3-Methoxycarpachromene and masticadienonic acid as new target inhibitors against trypanothione reductase from leishmania infantum using molecular docking and ADMET prediction
Auteur(s): Maamri, Sarra
Benarous, Khedidja
Yousfi, Mohamed
Mots-clés: Leishmania parasites
Trypanothione reductase
Masticadienonic acid
3-methoxycarpachromene
Molecular docking
ADMET study
Date de publication: 2021
Editeur: MDPI AG
Collection/Numéro: Molecules/ Vol.26, N°11 (2021); pp. 1-10
Résumé: Polyphenolic and Terpenoids are potent natural antiparasitic compounds. This study aimed to identify new drug against Leishmania parasites, leishmaniasis’s causal agent. A new in silico analysis was accomplished using molecular docking, with the Autodock vina program, to find the binding affinity of two important phytochemical compounds, Masticadienonic acid and the 3-Methoxycarpachromene, towards the trypanothione reductase as target drugs, responsible for the defense mechanism against oxidative stress and virulence of these parasites. There were exciting and new positive results: the molecular docking results show as elective binding profile for ligands inside the active site of this crucial enzyme. The ADMET study suggests that the 3-Methoxycarpachromene has the highest probability of human intestinal absorption. Through this work, 3-Methoxycarpachromene and Masticadienonic acid are shown to be potentially significant in drug discovery, especially in treating leishmaniasis. Hence, drug development should be completed with promising results
URI/URL: DOI 10.3390/molecules26113335
https://www.mdpi.com/1420-3049/26/11/3335
http://dlibrary.univ-boumerdes.dz:8080/handle/123456789/7503
ISSN: 14203049
Collection(s) :Publications Internationales

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