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. 2019 May 16:24:103994.
doi: 10.1016/j.dib.2019.103994. eCollection 2019 Jun.

Computational data of phytoconstituents from Hibiscus rosa-sinensis on various anti-obesity targets

Sejal P Gandhi  1 , Kiran B Lokhande  2 , Venkateswara K Swamy  2 , Rabindra K Nanda  1 , Sohan S Chitlange  1
Affiliations

Computational data of phytoconstituents from Hibiscus rosa-sinensis on various anti-obesity targets

Sejal P Gandhi et al. Data Brief. .

Abstract

Molecular docking analysis of twenty two phytoconstituents from Hibiscus rosa-sinensis, against seven targets of obesity like pancreatic lipase, fat and obesity protein (FTO protein), cannabinoid receptor, hormones as ghrelin, leptin and protein as SCH1 and MCH1 is detailed in this data article. Chemical structures of phytoconstituents were downloaded from PubChem and protein structures were retrieved from RCSB protein databank. Docking was performed using FlexX software Lead IT version 2.3.2; Bio Solved IT. Visualization and analysis was done by Schrodinger maestro software. The docking score and interactions with important amino acids were analyzed and compared with marketed drug, orlistat. The findings suggest exploitation of best ligands experimentally to develop novel anti-obesity agent.

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Figures

Fig. 1
Fig. 1
1LPB interaction with Niacin.
Fig. 2
Fig. 2
1LPB interaction with Orlistat.
Fig. 3
Fig. 3
3LFM interaction with Riboflavin.
Fig. 4
Fig. 4
3LFM interaction with Orlistat.
Fig. 5
Fig. 5
3TGZ interaction with Niacin.
Fig. 6
Fig. 6
3TGZ interaction with Orlistat.
Fig. 7
Fig. 7
1AX8 interaction with Riboflavin.
Fig. 8
Fig. 8
1AX8 interaction with Orlistat.
Fig. 9
Fig. 9
4XWX interaction with Riboflavin.
Fig. 10
Fig. 10
4XWX interaction with Orlistat.
Fig. 11
Fig. 11
Ghrelin interaction with Niacin.
Fig. 12
Fig. 12
Ghrelin interaction with Orlistat.
Fig. 13
Fig. 13
MCH1 interaction with Riboflavin.
Fig. 14
Fig. 14
MCH1 interaction with Orlistat.
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