Computational analysis of the interaction of limonene with the fat mass and obesity-associated protein

Autor:	Ammad Zaheer, Shahzeb Hameed, Mazhar Ali, Muhammad Zeeshan Ahmed
Rok vydání:	2021
Předmět:	Limonene chemistry.chemical_compound Biochemistry chemistry Docking (molecular) In silico Daidzein medicine medicine.disease Obesity Discovery Studio Autodock vina Fat mass
Zdroj:	Scientific Journal of Informatics. 8:154-160
ISSN:	2460-0040 2407-7658
Popis:	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 obesityassociated 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::27702d1ce41c4aa40bfedea8553fd8e9 https://doi.org/10.15294/sji.v8i1.29051 Zobrazit plný text záznamu