In-Silico Screening of Chemical Constituents of Acorus Calamus L in Search of Monoamine Oxidase B Inhibitors
Drug discovery and development is a very costly and time-consuming process, to reduce the time and cost of this process, computer-aided drug design methods are successfully used to identify new bioactive molecules. These computational methods mainly perform in-silico screening of data set of compounds and predict the binding affinity and biological activity of these compounds against a target protein
Various proteins play an important role in neurobiological disorders, among one of them is Monoamine Oxidase. It catalyzes the oxidative deamination of monoamine neurotransmitters, neuro-modulators, and hormones to the corresponding aldehydes. Particularly, MAO B inhibition is targeted for the treatment of Parkinson’s and Alzheimer’s disease.
During this study, chemical constituents of medicinal plant Acorus Calamus L was collected from different sources and then screened against Monoamine Oxidase, in search of its inhibitors by using Molecular docking method. Using Molegro virtual docker (MVD) software, docking and rescoring of compounds revealed high binding affinity of compounds including eugenol, Linalol, curcumene, borneol against Monoamine Oxidase (PDBID: 4A79). The docked poses of these compounds fits well in to the active site of the enzyme and form stabilize ligand-protein complex. These docking studies can be helpful for the further development of MAO B inhibitors for the treatment and prevention of Parkinson’s and Alzheimer’s disease
Keywords— MOA B, Molecular docking, Acorus Calamus.