Background: A. Baumannii is considered to be the most common multi drug resistant pathogen along with other pathogens like Staphylococcus aureus, Enterococcus faecium, Klebsiella pneumoniae, Pseudomonas aeruginosa and Enterobacter spps. Ocimum sanctum also known as Tulasiis put forward for the treatment of diseases like diarrhea, arthritis, malaria, etc., O. sanctum also contains a huge impact on anti-fertility, antispasmodic, anti-cancer, anti-diabetic. The main aim of this current study was to analyze comparatively the interactions between bioactive compounds from Ocimum sanctum and control drug ceftazidime against carO by using the AutoDock program.
Materials and
Methods: The crystal structure of carO was modeled using swiss model server
with further optimization of the ligands and the proteins. In-silico inhibitory
potential of the selected ligands was done using AutoDock 2.0 and was
visualized with Accelrys Discovery Studio Visualizer tool with the assessment
of the molecular properties of the ligands by molinspiration calculations and
further assessment for their drug likeness.
Results: The
amino acids of carO binding with benzofuran7-(2,4-
dinitrophenoxy)-3-ethoxy2,3-dihydro-2,2-dimethyl scores to be the best
inhibitory agent of carO with a docking score of -8.79 Kcal/mol with five
hydro- gen bonds respectively. This is followed by carO inhibition by
Hexahydro-1,6-dimethyl-4- (1-methylethyl) with a score of –6.88 Kcal/mol again
with 2 hydrogen bonds when compared to ceftazidime with, –6.63 Kcal/mol with 3
hydrogen bond interactions. Molinspiration assessments showed zero violations
with TPSA values < 140 Å towards the best oral bioavailability.
Please see the link :- https://www.ikprress.org/index.php/PCBMB/article/view/5354
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