Background:
Alternative medicine is available for those diseases which cannot be treated
by conventional medicine. Ayurveda and herbal medicines are important alternative methods in which
the treatment is done with extracts of different medicinal plants. This work is concerned with the evaluation
of anti-stress bioactive compounds from the ethanolic root extract of Hemidesmus indicus.
Methods:
Gas chromatography and Mass Spectrum studies are used to identify the compounds present
in the ethanolic extract based on the retention time, area. In order to perform docking studies, Vasopressin
model is generated using modeling by Modeller 9v7. Vasopressin structure is developed based
on the crystal structure of neurophysin-oxytocin from Bos taurus (PDB ID: 1NPO_A) collected from
the PDB data bank. Using molecular dynamics simulation methods, the final predicted structure is obtained
and further analyzed by verifying 3D and PROCHECK programs, confirmed that the final model
is reliable. The identified compounds are docked to vasopressin for the prediction of anti-stress activity
using GOLD 3.0.1 software.
Results:
The predicted model of Vasopressin structure is stabilized and confirmed that it is a reliable
structure for docking studies. The results indicated ARG4, THR7, ASP9, ASP26, ALA32, ALA 80 in
Vasopressin are important determinant residues in binding as they have strong hydrogen bonding with
phytocompounds. Among the 21 phytocompounds identified and docked, molecule Deoxiinositol, pentakis-
O-(trimethylsilyl) showed the best docking results with Vasopressin.
Conclusion:
The identified compounds were used for anti-stress activity by insilico method with Vasopressin
which plays an important role in causing stress and hence selected for inhibitory studies with
phytocompounds. The phytocompounds are inhibiting vasopressin through hydrogen bodings and are
important in protein-ligand interactions. Docking results showed that out of twenty-one compounds,
Deoxiinositol, pentakis-O-(trimethylsilyl) showed best docking energy to the Vasopressin.
Bael, Aegle marmelos (L.) Correa, an Indian medicinal plant protects V79 cells against the genotoxic effect of doxorubicin
