An in-silico and in-vitro comparative study of compounds from phoenix sylvestris roxb. For alpha-amylase enzyme inhibition involved in diabetes mellitus

Abstract

Identification of potential phytocompound from Phoenix sylvestris RoxB. For anti-diabetic potential and its validation through computational methods. Partially purified fraction evaluated for Alpha-amylase enzyme inhibition and GC-MS identified fraction validated compounds for potential anti-diabetic activity by Auto docking method. The phytocompounds investigation revealed maximum abundance of total phenol (31.55±0.55 μg/mg equivalent to Gallic acid) and flavonoid (52.90±0.08 μg/mg equivalent to quercetin) content in ethyl acetate extract. Ethyl acetate extract interestingly showed maximum alpha-amylase inhibition (71.15 %, IC50-98.50±0.10 μg/ml), which was a mixed type of inhibition as compared to acarbose (78.64%, IC50-88.61±0.50 μg/ml), which showed a competitive type of inhibition analyzed by Line weaver-Burk double reciprocal plot versus 1/v and 1/s. The docking study illustrated that Lupenyl acetate compound was the most active compound that showed maximum binding free energy (-7.16 Kcal/mol) and interacted with the Val64, Asn88, Gly90, Asn87, Arg87, Arg10, Gly9, Gln7, Gln5, Thr5, Trp221, Phe222, Asn5, Pro223, Ser3, Ser226, Lys227 and Gly225 amino acid residues which inhibited the alpha-amylase more efficiently than acarbose (binding energy-4.71 Kcal/mol). The present study concluded that the components of ethyl acetate extract had Alpha enzyme inhibition with reducing potential, and it may be due to the synergistic effect. The study suggested ethyl acetate extract as a natural promising therapeutic compound for the treatment of diabetes.