Dataset Information

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

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.

SUBMITTER: Gandhi SP

PROVIDER: S-EPMC6538924 | biostudies-literature | 2019 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Computational data of phytoconstituents from <i>Hibiscus rosa-sinensis</i> on various anti-obesity targets.

Gandhi Sejal P SP Lokhande Kiran B KB Swamy Venkateswara K VK Nanda Rabindra K RK Chitlange Sohan S SS

Data in brief 20190516

Molecular docking analysis of twenty two phytoconstituents from <i>Hibiscus rosa-sinensis</i>, 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 ...[more]

PMID: 31193691

Similar Datasets

Project description:Hibiscus rosa-sinensis is an attractive, ever-blossoming, and effortlessly available plant around the globe. The fabulous flowers of H. rosa-sinensis enjoy a significant status in folk medicine throughout the world and comprise a range of phyto constituents due to which this splendid flower owns numerous biological and pharmaceutical activities like antioxidant, antifungal, antimicrobial, anti-inflammatory, antipyretic, antidiabetic, and antifertility activity. Considering this, column chromatographic isolation of the phytoconstituents of ethyl acetate fraction of the flowers of H. rosa-sinensis was performed. A series of five phthalates including Di-n-octyl phthalate (HR1), ditridecyl phthalate (HR2), 1-allyl 2-ethyl phthalate (HR3), diethyl phthalate (HR4), and bis (6-methylheptyl) phthalate (HR5) were isolated. The structures of the isolated phthalates were elucidated by gas chromatography-mass spectrometry, 1H NMR, and 13C NMR. In silico and in vitro antidiabetic and antioxidant potential and DFT studies of isolated phthalates were carried out. In our study, isolated ligands were explored as potent antidiabetic as well as antioxidant agents as they exhibited good binding affinity (in in vitro and in silico experiments) against all selected protein targets. Compounds HR1-HR5 showed that the binding affinity value ranged from -5.9 to -5.2 kcal/mol, -5.5 to -4.3 kcal/mol, and -5.0 to -4.1 kcal/mol for target proteins 1HNY, 2I3Y, and 5O40, respectively. Among all isolated phthalates, HR5 can be a lead compound as it showed the best binding affinity with human pancreatic α-amylase (ΔG = -5.9 kcal/mol) and displayed a minimum inhibition concentration (IC50) of 11.69 μM among all phthalates. Compound HR1 was the best docked and scored compound for inhibiting glutathione peroxidase; however, HR2 possessed the lowest binding score of -5.0 kcal/mol, thus indicating the highest potential among isolated phthalates for inhibiting the superoxide dismutase. Furthermore, the top-ranked docked ligand-protein complex for each protein was assessed for stability of protein and complex mobility by molecular dynamics simulation using the IMOD server.

Project description:Traditionally, Tinospora cordifolia is commonly used in the treatment of diabetes and obesity; has been evaluated for their anti-diabetic and anti-obese potency in experimental animal models. However, the binding affinity of multiple bioactives with various proteins involved in the pathogenesis of diabetes and obesity has not been reported yet. Hence, the present study aimed to assess the binding affinity of multiple bioactives from T. cordifolia with various targets involved in the pathogenesis of diabetes and obesity. The ligands and targets were retrieved from the PubChem and Protein Data Bank respectively and docked using autodock4.0. Druglikeness and absorption, distribution, metabolism, excretion, and toxicity profile were predicted using Molsoft and admetSAR1 respectively. The multiple bioactives from T. cordifolia were identified to interact with multiple proteins involved in the pathogenesis of diabetes/obesity, i.e., isocolumbin (- 9 kcal/mol) with adiponectin (PDB: 4DOU), β-sitosterol (- 10.9 kcal/mol) with cholesteryl ester transfer protein (PDB: 2OBD), tinocordiside (- 6.9 kcal/mol) with lamin A/C (PDB: 3GEF), berberine (- 9.5 kcal/mol) with JNK1 (PDB:3ELJ), β-sitosterol & isocolumbin (- 10.1 kcal/mol) with peroxisome proliferator-activated receptor-γ (PDB:4CI5), berberine (- 7.5 kcal/mol) with suppressor of cytokine signaling 3 (PDB: 2BBU), isocolumbin (- 9.6 kcal/mol) with pancreatic α-amylase (PDB: 1B2Y), isocolumbin (- 9 kcal/mol) with α-glucosidase (PDB: 3TOP), and β-sitosterol (- 10.8 kcal/mol) with aldose reductase (PDB: 3RX2). Similarly, among the selected bioactives, tembetarine scored highest druglikeness score, i.e., 1.21. In contrast, isocolumbin scored lowest drug-likeness character i.e. - 0.52. The predicted result of phytochemicals from T. cordifolia for acute oral toxicity, rat acute toxicity, fish toxicity, drug-likeness score, and aqueous solubility showed the probability of lower side/adverse effects in human consumption. The study suggests processing for bioactives from T. cordifolia against diabetes and obesity via in-vitro and in-vivo approaches.

Dataset Information

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

Publications

Computational data of phytoconstituents from <i>Hibiscus rosa-sinensis</i> on various anti-obesity targets.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets