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Bioinformation. 2019 Mar 15;15(3):179-188. doi: 10.6026/97320630015179. eCollection 2019.

Molecular docking analysis of candidate compoundsderived from medicinal plants with type 2 diabetes mellitus targets.

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Department of Dravyaguna, Faculty of Ayurveda, Institute of Medical Sciences, Banaras Hindu University, Varanasi, India.
Centre for Bioinformatics, School of Biotechnology, Institute of Science, Banaras Hindu University, Varanasi, India.


Herbal drugs are used for the treatment of diseases and disorders with its less side effects, easy availability and low cost. Several bioactive compounds have been isolated from medicinal plants such as Ficus benghelensis, Ficus racemosa, Ficus religiosa, Thespesia populena and Ficus lacur bouch were taken for screening. This study aimed to evaluate molecular interactions of selected diabetes mellitus (DM) targets with bioactive compounds isolated from Ficus benghelensis, Ficus racemosa, Ficus religiosa, Thespesia populena and Ficus lacur bouch. In this article, screening of the best substances as bioactive compounds is achieved by molecular docking analysis with 3 best selected DM target proteins i.e., aldose reductase (AR), Insulin Receptor (IR) and Mono-ADP ribosyltransferase-sirtuin-6 (SIRT6). In this analysis six potential bioactive compounds (gossypetin, herbacetin, kaempferol, leucoperalgonidin, leucodelphinidin and sorbifolin) were successfully identified on the basis of binding energy (>8.0 kcal/mol) and dissociation constant using YASARA. Out of six compounds, herbacetin and sorbifolin were observed as most suitable ligands for management of diabetes mellitus.


Diabetes mellitus; SIRT-6; aldose reductase; in silico docking; insulin receptor; medicinal plants

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