In Silico Docking, Enzyme Inhibition Assay of the Bioactive Compounds Isolated from Fusarium oxysporum
Paper Details
In Silico Docking, Enzyme Inhibition Assay of the Bioactive Compounds Isolated from Fusarium oxysporum
Abstract
Two naphthoquinones; 8-O-methylbostrycoidin (1) and 9-O-methylanhydrofusarubin (2) were purified from the ethyl acetate fraction of the crude from Fusarium oxysporum and characterized through spectrometric techniques. These metabolites were tested against phosphodiesterase-I, urease and carbonic anhydrase-II. Both the naphthoquinones displayed substantial inhibition of phosphodiesterase-1 with IC50 value of 65 ± 3.01 and 30.10 ± 2.12 µM, respectively when compared with the standard EDTA (IC50 = 24 ± 0.22). Similarly, both the compounds showed significant activity against urease with IC50 values equal to 45 ± 1.45 and 67 ± 6.23 µM, respectively, while thiourea was used as standard for urease inhibition assay with IC50 value of 21 ± 0.12 µM. Most significant activity was observed against carbonic anhydrase-II for both of the compounds (86.31% and 73.80% inhibition, respectively) as compared to the standard acetazolamide (89.44%). Absorption, distribution, metabolism and excretion (ADME) properties of both compounds were calculated using SwissADME server, and showed considerable scores of drug properties. Molecular docking studies were performed for both the compounds using PatchDock server. It was observed that the binding affinities of compound (1) are -101.64, -117.32 and -93.19 kcal/mol (atomic contact energy (ACE) of Patchdock) with PDE, urease and carbonic anhydrase, respectively and stands comparatively better than the standards; i.e., -80.77 (EDTA), -69.61 (thiourea) and -49.25 kcal/mol (Acetazolamide). Similarly, the binding affinities of compound (2) are higher with the receptor proteins (-87.76, -86.20 and -92.12 kcal/mol with PDE, urease and carbonic anhydrase, respectively) than the standard inhibitors (-80.77 (EDTA), -69.61 (thiourea) and -49.25 kcal/mol (Acetazolamide).
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Faheem Ullah, Bashir Ahmad, Shumaila Rauf, Abid Ali Khan, 2020. In Silico Docking, Enzyme Inhibition Assay of the Bioactive Compounds Isolated from Fusarium oxysporum. Int. J. Biosci., 16(2), 421-435.
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