RESUMO
Diabetes prevalence is one of the life threatening diseases in India. In this work we address a specific suitable ligand for diabetes mellitus. A large focus has been on structure based drug designing. Guggultetrol isolated from Nymphaea pubescenswas taken as ligand for molecular docking. A theoretical docking study, the evaluation of guggultetrol as inhibitor of Glucokinase (PDB ID: 1V4S) a validated drug target enzyme of the Type-II diabetes, was taken up. Guggultetrol was found to bind at active site of glucokinase with lowest binding energy and RMSD values to be -9.45Kcal/Mol and 2.0 Å respectively. Docking analysis of 1V4S with ligand enabled us to identify specific residues viz. Thr-168, Glu-290, Glu-51, Ser-411, Gly-410, Asn-254, Thr-206, Arg-155 and Asp-205 within the 1V4S binding pocket to play an important role in ligand binding affinity. The docking studies of the Guggultetrol with target protein showed that this is a suitable molecule which docks well with target related to diabetes mellitus. This compound has shown promising biological activity in preliminary studies by targeting multiple signaling pathways. Thus on the basis of our in silico studies we hypothesize that this compound into guggultetrol can be inhibitory effect on against diabetes. We concluded that the natural products with interesting biological properties and structural diversity have often served as valuable lead drug candidates for the treatment of human diseases.
RESUMO
The theoretical docking study, conducted on a sample of previously reported for anti-inflammatory and antioxidant activities of Taxifolin at the binding site of Leishmania infantum trypanothione reductase (Try R) examine interaction energy. Taxifolin is widely used in the traditional medicine have been investigated for their putative chemo preventive and antileishmanial properties for the last few decades. A theoretical docking study, the evaluation of Taxifolin as inhibitor of trypanothione reductase a validated drug target enzyme of the Leishmania parasite. Taxifolin was found to bind at active site of L. infantum TryR with lowest binding energy and RMSD values to be -8.82 Kcal/Mol and 2.0 Å respectively. Docking analysis of TryR with ligand enabled us to identify specific residues viz. Ser-14, Ala-47, Ser-162, Thr-336 and Arg-286, within the TryR binding pocket to play an important role in ligand binding affinity. The availability of TryR built model, together with insights gained from docking analysis will promote the rational design of potent and selective TryR inhibitor as antileishmanial therapeutic. The study contributes towards understanding mechanism of antileshmanial effect of the Taxifolin. This compound has shown promising biological activity in preliminary studies by targeting multiple signaling pathways. Thus on the basis of our in silico studies we hypothesize that this compound into Taxifolin can be inhibitory effect on against leishmaniasis.