In Silico Molecular Docking Analysis of Limonene with The Fat Mass and Obesity-Associated Protein by Using Autodock Vina

Muhammad Zeeshan Ahmed, Shahzeb Hameed, Mazhar Ali, Syed Hizbullah, Ammad Zaheer

Abstract


Purpose: This study aimed to predict the binding affinity, orientation, and physical interaction between limonene and fat mass and obesity-associated protein. Methods: The mechanism of limonene and protein association was explored by molecular docking, a bioinformatic tool. The association results were compared with the reported results of the anti-obesity drug such as orlistat and with the flavonoids. AutoDock Vina tools were used for the molecular docking of limonene with fat mass and obesity-associated protein. PyMol and Discovery Studio Visualizer was used to visualize the results of this docking. Result: The binding affinity of limonene was higher (Least negative G) than the orlistat and flavonoids such as Daidzein, Exemestane, Kaempherol, Letrozole, And Rutin. Novelty: In this study, the limonene can alleviate obesity by interacting with the fat mass and obesity-associated protein. This inhibitory interaction was more significant as compared to other reported phytochemicals and drugs.


Keywords


AutoDock Vina, Binding Affinity, Limonene, Molecular Docking

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DOI: https://doi.org/10.15294/sji.v8i1.29051

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