Asian Journal of Research in Pharmaceutical Sciences

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Qsar and Docking Studies of Some Novel Piperine Analogues as Monoamine Oxidase Inhibitors


Affiliations
1 Krupanidhi College of Pharmacy, 12/1, ChikkaBellandur, Carmelaram Post, Varthur Hobli, Bangalore 560035, Karnataka., India
2 College of Pharmaceutical Sciences, Dayananda Sagar University, Kumarswamy Layout, Bengaluru-560078, India
     

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Piperine is an attractive target from natural sources for designing of novel compounds for many pharmacological activities. In present work, series of MAO inhibitors were taken and QSAR models were generated using MLRA. The best model were validated using test set, they exhibited r2 0.8427 and q2 0.7852 for MOA-B inhibitors; MAO-A inhibitors showed r2 0.7970 and q2 0.6657. Models. The QSAR models were used to design 70 new piperine analogue and docking studies were performed to check their inhibitory activity. Docking studies were performed using AutoDock, with proteins 2BXR and 2VZ2 for MAO-A and MAO-B inhibitory activity respectively. P12 and P11 for 2BXR showed best binding energy of -5.89 kcal/mol. and -6.43 kcal/mol respectively whereas P1078 and P1090 showed binding energy of -5.86 kcal/mol. and -8.56 kcal/mol for 2VZ2 respectively.

Keywords

Piperine, MAO-A, MAO- B inhibitors, QSAR, molecular docking, Auto Dock.
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  • Qsar and Docking Studies of Some Novel Piperine Analogues as Monoamine Oxidase Inhibitors

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Authors

Sakshi Bhardwaj
Krupanidhi College of Pharmacy, 12/1, ChikkaBellandur, Carmelaram Post, Varthur Hobli, Bangalore 560035, Karnataka., India
Sonal Dubey
College of Pharmaceutical Sciences, Dayananda Sagar University, Kumarswamy Layout, Bengaluru-560078, India

Abstract


Piperine is an attractive target from natural sources for designing of novel compounds for many pharmacological activities. In present work, series of MAO inhibitors were taken and QSAR models were generated using MLRA. The best model were validated using test set, they exhibited r2 0.8427 and q2 0.7852 for MOA-B inhibitors; MAO-A inhibitors showed r2 0.7970 and q2 0.6657. Models. The QSAR models were used to design 70 new piperine analogue and docking studies were performed to check their inhibitory activity. Docking studies were performed using AutoDock, with proteins 2BXR and 2VZ2 for MAO-A and MAO-B inhibitory activity respectively. P12 and P11 for 2BXR showed best binding energy of -5.89 kcal/mol. and -6.43 kcal/mol respectively whereas P1078 and P1090 showed binding energy of -5.86 kcal/mol. and -8.56 kcal/mol for 2VZ2 respectively.

Keywords


Piperine, MAO-A, MAO- B inhibitors, QSAR, molecular docking, Auto Dock.

References