University of Khartoum

Identification Of Plasmodial Enoyl-Acp Reductase Inhibitors Of Acacia Nilotica Stem Bark And Their Molecular Docking With Special Reference To Dpph Radical Scavenging Activity

Identification Of Plasmodial Enoyl-Acp Reductase Inhibitors Of Acacia Nilotica Stem Bark And Their Molecular Docking With Special Reference To Dpph Radical Scavenging Activity

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Title: Identification Of Plasmodial Enoyl-Acp Reductase Inhibitors Of Acacia Nilotica Stem Bark And Their Molecular Docking With Special Reference To Dpph Radical Scavenging Activity
Author: Omer, Ejlal A.; Khalid, Asaad; Khalid, Sami A.
Abstract: Plasmodium falciparum is the most serious health threat in Sub-Saharan Africa [1]. Because of resistance to antimalarial drugs, there is an urgent need to discover new biologically active compounds. Targeting enoyl-ACP reductase (PfENR), which catalyses the rate limiting step in each elongation cycle in type II fatty acid synthesis pathway, has been recognized and validated as an important target [2, 3]. This study aims to discover new antiplasmodial molecules based on PfENR inhibition using in vitro and in silico tools. Meanwhile, it correlates between the antiplasmodial and antioxidant activity of the investigated plant extracts/fractions, to discover antiplasmodial molecules which interfere with the redox metabolism of plasmodium. Selection of the plants studied was based on interviewing number of traditional healers on the use of locally available antimalarial, antipyretic and antijaundice medicinal plants. Accordingly 10 plants were subjected to preliminary screening for their in vitro inhibition of PfENR. Among them five plants were subjected to bioactivity guided fractionation (Table1). The ethyl acetate fraction of Acacia nilotica revealed a significant PfENR inhibition (IC 50 of 0.87 µg/ml) and a reasonable diphenylpicrylhydrazyl scavenging activity (12.5 µg/ml). This fraction was further analysed using LC/MS/MS which eventually resulted in the identification of four prominent antiplasmodial compounds. The four compounds and some of their diastereomers were subjected to in silico computational evaluation by docking against PfENR using SYBYL-X1.1package, they exhibited a binding affinity of-12.00,-10.66,-9.18,-9.18,-4.7,-5.98 and-9.25 Kcal/mol, respectively for (-)catechin, (+)catechin, (+)epicatechin, (-)epicatechin, catechin-7-O-gallate, chrysoeriol and naringenin chalcone. Concurrent measurements of the antioxidant activity of the bioactive antiplasmodial fractions provided a remarkable correlation between the antiplasmodial and antioxidant activity. References Identification of Plasmodial Enoyl-ACP Reductase Inhibitors of Acacia nilotica Stem Bark and their Molecular Docking with Special Reference to DPPH Radical Scavenging Activity (PDF Download Available). Available from: https://www.researchgate.net/publication/278409834_Identification_of_Plasmodial_Enoyl-ACP_Reductase_Inhibitors_of_Acacia_nilotica_Stem_Bark_and_their_Molecular_Docking_with_Special_Reference_to_DPPH_Radical_Scavenging_Activity [accessed May 11, 2016].
URI: http://khartoumspace.uofk.edu/123456789/21135


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