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Lead optimization from natural ligands by in-silico approach for discovering potential monoamine oxidasesinhibitors(MAOIs)


Priyanka Dhiman, Neelam Malik and Anurag Khatkar*   Pages 1 - 19 ( 19 )


Background:It has been widely exploredthat monoamine oxidases (MAOs) play a significant role in the activity of the regulation central nervous system.Finding the potential natural lead compound with a greater affinity towards MAO enzyme for the development of the natural candidate as the better neurological agent is our aim for this study.

Results:In the current study, we virtually screened the various categories of natural ligands by thein-silico approach to achieve insight into theinteraction of natural compounds to the targeted protein. In thecase of MAO-B the rhamnetin, quercetin, piperine, eugenol,and umbelliferone exhibited highest dock score -10.57, -9.938, -9.445, - 8.757and 7.821respectively. In the case of MAO-A umbelliferone, curcumin, caffeic acid, quercetin possessed dock score -8.001, -7.941, -7.357, -6.658 respectively. Moreover, the top-ranked compounds with better docking score were evaluated by in vitro MAO inhibitory assay. Compound umbelliferone was observed as the most active hMAO-A inhibitor (IC50= 10.98±0.006 µM) and selectivity index of 0.607. In case of hMAO-B activity lead compound rhamnetin has shown the value of 10.32±0.044 µM (SI value of 3.096) as compared with pargyline (reference compound) with IC50 value of 20.04±0.095 µM.

Conclusions: These natural potential ligands have been found comparable to the standard drugs against MAO-A and MAO-B, which may be treated as alead compound for the exploration of new drug compounds. The results of in silico screening were in good correlation with in vitro hMAO inhibitory activity.


Virtual screening, Natural structure library, Parkinson disease, Alzheimer's disease, Anxiety.


Faculty of Pharmaceutical Sciences, M.M. college of pharmacy MM(DU), Mullana, Ambala (133203), Faculty of Pharmaceutical Sciences, M.M. college of pharmacy MM(DU), Mullana, Ambala (133203), Faculty of Pharmaceutical Sciences, M. D. University, Rohtak

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