Abstract:
Background: Alzheimer’s disease (AD) is a neurodegenerative disorder effecting 50 million people worldwide. Nigella sativa has been considered the best therapeutic herb among different cultures for decades for multiple antiviral, anticancer and analgesic properties.
Objectives: Our study aims to investigate the possible interaction of tau protein with Nigella sativa derivatives by implying various bioinformatic tools and to identify the potential compound from Nigella sativa that may help in drug discovery.
Methodology: In the present study, the technique molecular docking was implied using Molecular Operating Environment software (MOE) and PyRx to identify and potential inhibitor of tau protein present in Nigella sativa on the basis of their docking score. Moreover, the drug likeness of these compounds was predicted using Lipinski rule of five. The ligands interaction with tau protein were studied through LIGPLOT.
Results: (-5.04495 Kcal/mol) was obtained by the interaction of Dithymoquinone and 2mz7 in Molecular Operating Environment, nearest to the Galantamine (-5.6872 Kcal/mol) and (-6.1 kcal/mol) was obtained using PyRx highest score among the synthetic and natural compounds. Dithymoquinone seemed to have the capacity as the potential inhibitor against tau phosphorylation.
Conclusion: our study provides a useful insight for designing more effective and selective inhibitors for the treatment of Alzheimer disease.
