title: Experimental and computational approaches to reveal the potential of Ficus deltoidea leaves extract as α-amylase inhibitor.
abstract: Ficus deltoidea leaves extract are known to have good therapeutic properties such as antioxidant, anti-inflammatory and anti-diabetic. We showed that 50% ethanol-water extract of F. deltoidea leaves and its pungent compounds vitexin and isovitexin exhibited significant (p < 0.05) α-amylase inhibition with IC50(vitexin: 4.6 μM [0.02 μg/mL]; isovitexin: 0.06 μg/mL [13.8 μM] and DPPH scavenging with IC50(vitexin: 92.5 μM [0.4 μg/mL]; isovitexin: 0.5 μg/mL [115.4 μM]). Additionally, molecular docking analysis confirmed that vitexin has a higher binding affinity (-7.54 kcal/mol) towards α-amylase compared to isovitexin (-5.61 kcal/mol). On the other hand, the molecular dynamics findings showed that vitexin-α-amylase complex is more stable during the simulation of 20 ns when compared to the isovitexin-α-amylase complex. Our results suggest that vitexin is more potent and stable against α-amylase enzyme, thus it could develop as a therapeutic drug for the treatment of diabetes.
authors.affiliation: a Bioinformatics Programme , Institute of Biological Sciences, Faculty of Science, University of Malaya , Kuala Lumpur , Malaysia.
authors.forename: Amirul Ridzuan
authors.initials: AR
authors.lastname: Abu Bakar
authors.affiliation: b Centre of Research for Computational Sciences and Informatics in Biology, Bio-industry, Environment, Agriculture and Healthcare (CRYSTAL) , University of Malaya , Kuala Lumpur , Malaysia.
authors.forename: Thamilvaani
authors.initials: T
authors.lastname: Manaharan
authors.affiliation: a Bioinformatics Programme , Institute of Biological Sciences, Faculty of Science, University of Malaya , Kuala Lumpur , Malaysia.|b Centre of Research for Computational Sciences and Informatics in Biology, Bio-industry, Environment, Agriculture and Healthcare (CRYSTAL) , University of Malaya , Kuala Lumpur , Malaysia.
authors.forename: Amir Feisal
authors.initials: AF
authors.lastname: Merican
authors.affiliation: a Bioinformatics Programme , Institute of Biological Sciences, Faculty of Science, University of Malaya , Kuala Lumpur , Malaysia.|b Centre of Research for Computational Sciences and Informatics in Biology, Bio-industry, Environment, Agriculture and Healthcare (CRYSTAL) , University of Malaya , Kuala Lumpur , Malaysia.
authors.forename: Saharuddin Bin
authors.initials: SB
authors.lastname: Mohamad
mesh_terms: D000975:Antioxidants / Q000494:pharmacology; D047310:Apigenin / Q000737:chemistry / Q000378:metabolism / Q000494:pharmacology*; D004353:Drug Evaluation, Preclinical / Q000379:methods; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D030681:Ficus / Q000737:chemistry*; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology*; D018515:Plant Leaves / Q000737:chemistry; D000516:alpha-Amylases / Q000037:antagonists & inhibitors* / Q000737:chemistry / Q000378:metabolism
chemical_list: D000975:Antioxidants; D004791:Enzyme Inhibitors; D010936:Plant Extracts; D047310:Apigenin; C032731:vitexin; D000516:alpha-Amylases; C049772:isovitexin
keywords: F. deltoidea leaves extract; anti-diabetic; isovitexin; vitexin; α-amylase