Experimental and computational approaches to reveal the potential of Ficus deltoidea leaves extract as α-amylase inhibitor

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) -amylase inhibition with IC50 (vitexin: 4.6M [0.02g/mL]; isovitexin: 0.06g/mL [13.8M] and DPPH scavenging with IC50 (vitexin: 92.5M [0.4g/mL]; isovitexin: 0.5g/mL [115.4M]). Additionally, molecular docking analysis confirmed that vitexin has a higher binding affinity (-7.54kcal/mol) towards -amylase compared to isovitexin (-5.61kcal/mol). On the other hand, the molecular dynamics findings showed that vitexin--amylase complex is more stable during the simulation of 20ns when compared to the isovitexin--amylase complex. Our results suggest that vitexin is more potent and stable against -amylase enzyme, thus it could develop as a therapeutic drug for the treatment of diabetes. [GRAPHICS] .