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

Sejal P Gandhi; Kiran B Lokhande; Venkateswara K Swamy; Rabindra K Nanda; Sohan S Chitlange

doi:10.1016/j.dib.2019.103994

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

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

Authors

Sejal P Gandhi¹, Kiran B Lokhande², Venkateswara K Swamy², Rabindra K Nanda¹, Sohan S Chitlange¹

Affiliations

¹ Department of Pharmaceutical Chemistry, Dr. D. Y. Patil Institute of Pharmaceutical Sciences and Research, Pimpri, Pune, India.
² Bioinformatics Research Laboratory, Dr. D. Y. Patil Biotechnology & Bioinformatics Institute, Dr. D. Y. Patil Vidyapeeth, Tathawade, Pune, India.

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.