Identification of 3-Methoxycarpachromene and Masticadienonic Acid as New Target Inhibitors against Trypanothione Reductase from Leishmania Infantum Using Molecular Docking and ADMET Prediction |
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Authors: | Sarra Maamri Khedidja Benarous Mohamed Yousfi |
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Institution: | 1.Laboratoire des Sciences Fondamentales, Université Amar Telidji, Laghouat 03000, Algeria; (K.B.); (M.Y.);2.Département de Biologie, Biochimie Appliquée, Université M’hamed Bougara, Boumerdes 35000, Algeria |
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Abstract: | 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. |
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Keywords: | leishmania parasites trypanothione reductase masticadienonic acid 3-methoxycarpachromene molecular docking ADMET study |
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