Molecular docking simulation of Anti parasitic properties ofthe main active ingredient of Nigella sativa in the inhibition of Nmyristoyltransferase

Background and Aim : : N-myristoyltransferase (NMT: EC ۲.۳.۱.۹۷) is a key cellular enzymewhich carries out lipid modification by facilitating the attachment of myristate to the N-terminalglycine of several protein molecules and is a promising drug target in eukaryotic parasites. In thisstudy, The main active ingredient of Nigella sativa, thymoquinone, was evaluated as Nmyristoyltransferaseinhibitor (NMTI).Methods : To investigate the mode of interaction of the thymoquinone with Nmyristoyltransferaseactive site, the chemical structure of this compound was designed andoptimized using HyperChem Release ۸.۰.۱۰ software. the protein X-ray ۳D structure of Nmyristoyltransferasewas received from the protein data bank. A docking study was performed byAutoDock ۴.۲ (AD۴) software and Possible H-bonding interactions were assessed using theaccelrys program.Results : The binding energies of best docked compound was −۴.۷۸ kcal/mol and Binding modelof the best docked pose of compound showed ۳ hydrogen bonds by Leu۱۶۰, Thr۲۰۳ and TYR۸۰Conclusion : Considering that Molecular docking studies can be performed before wet-labexperiments to predict the mode of binding of an inhibitor with an enzyme, these in silico resultscan thus serve as a template for further studies.

کلیدواژه ها:

Anti parasitic ، inhibition ، molecular Docking ، N-myristoyltransferase