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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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