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Identification of 3-Methoxycarpachromene and Masticadienonic Acid as New Target Inhibitors against Trypanothione Reductase from Leishmania Infantum Using Molecular Docking and ADMET Prediction

1
Laboratoire des Sciences Fondamentales, Université Amar Telidji, Laghouat 03000, Algeria
2
Département de Biologie, Biochimie Appliquée, Université M’hamed Bougara, Boumerdes 35000, Algeria
*
Author to whom correspondence should be addressed.
Academic Editor: Philippe M. Loiseau
Molecules 2021, 26(11), 3335; https://doi.org/10.3390/molecules26113335
Received: 14 April 2021 / Revised: 25 May 2021 / Accepted: 27 May 2021 / Published: 1 June 2021
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. View Full-Text
Keywords: leishmania parasites; trypanothione reductase; masticadienonic acid; 3-methoxycarpachromene; molecular docking; ADMET study leishmania parasites; trypanothione reductase; masticadienonic acid; 3-methoxycarpachromene; molecular docking; ADMET study
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MDPI and ACS Style

Maamri, S.; Benarous, K.; Yousfi, M. Identification of 3-Methoxycarpachromene and Masticadienonic Acid as New Target Inhibitors against Trypanothione Reductase from Leishmania Infantum Using Molecular Docking and ADMET Prediction. Molecules 2021, 26, 3335. https://doi.org/10.3390/molecules26113335

AMA Style

Maamri S, Benarous K, Yousfi M. Identification of 3-Methoxycarpachromene and Masticadienonic Acid as New Target Inhibitors against Trypanothione Reductase from Leishmania Infantum Using Molecular Docking and ADMET Prediction. Molecules. 2021; 26(11):3335. https://doi.org/10.3390/molecules26113335

Chicago/Turabian Style

Maamri, Sarra, Khedidja Benarous, and Mohamed Yousfi. 2021. "Identification of 3-Methoxycarpachromene and Masticadienonic Acid as New Target Inhibitors against Trypanothione Reductase from Leishmania Infantum Using Molecular Docking and ADMET Prediction" Molecules 26, no. 11: 3335. https://doi.org/10.3390/molecules26113335

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