Background:
Syzygium densiflorum Wall. ex Wight & Arn (Myrtaceae) has been traditionally
used by the local tribes of the Nilgiris, Tamil Nadu, India, for the treatment of diabetes.
Objective:
This study aimed to isolate the major phytoconstituents from the S. densiflorum fruits and
to perform computational studies for chemical reactivity and biological activity of the isolated compound.
Materials and Methods:
Two different compounds were isolated from ethanolic extract of S.
densiflorum fruits and purified using HPLC. The structures of the compounds were elucidated on the
basis of their 1H NMR, 13C NMR, 1H-1H COSY, HMBC, HRESIMS, and FT-IR data. Further, the
chemical reactivity of the compounds was analyzed by density functional theory calculations and its
therapeutic role in diabetic management was examined by comparing the structure of isolated compounds
with previously reported bioactive compounds.
Results:
Of the two compounds ((6,6 & 1-kestopentaose (1) and 6-(hydroxymethyl)-3-[3,4,5- trihydroxy-
6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol)(2)). β-glucosidase,
β-galactosidase, α-glucosidase and β-amylase inhibition activity of the compounds were predicted by
structure activity relationship.
Conclusion:
Structure-activity relationship analysis was performed to predict the therapeutic role of
isolated compounds. These computational studies may be performed to minimize the efforts to determine
the therapeutic role of natural compounds.
First structure–activity relationship analysis of SARS-CoV-2 virus main protease (Mpro) inhibitors: an endeavor on COVID-19 drug discovery
