Molecular docking, synthesis, kinetics study, structure-activity relationship and ADMET analysis of morin analogous as Helicobacter pylori urease inhibitors.

ABSTRACT:

Background

Urease are responsible for several pathogenic states in human as well as in animals and its inhibition is utmost urgent. Clinically used drugs are associated with many side effects; recently several researches have shown that flavonoids have good urease inhibition properties. Morin, a natural flavonoid has been investigated for urease inhibition studies which includes designing of library of morin analogues and their in-silico evaluation with the help of Schrodinger's maestro package of molecular docking software against crystallographic complex of plant enzyme Jack bean urease (PDB ID: 3LA4) followed by synthesis and in vitro evaluation.

Results

Best thirteen derivatives of morin were selected on the basis of their interaction energy and dock score for synthesis

SUBMITTER: Kataria R 

PROVIDER: S-EPMC6661831 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature