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.

Preparative HPLC fraction of Hibiscus rosa-sinensis essential oil against biofilm forming Klebsiella pneumoniae

“…Recently, Lingesh et al (2018) , reported that the H. rosa-sinensis essential oil has excellent anti-bacterial activity against MDR of GNB by different environmental factors such as temperature, pH, NaCL and other stresses. Previously, cineole, β-biotol, α-atlantone, α-terpiniol has excellent anti-bacterial activity when compared with bioactive compound ( Gandhi et al, 2019 ). Mechanistically, anti-bacterial activity of some petals mediated compounds have more capacity to elevate the permeability to fat soluble compounds, while the bioactive compound constituents were also present highly in inside of the essential oil with low efficiency.…”

“…In this context, we have chosen excellent biomedical properties of HRS for inhibit the BF Klebsiella pneumoniae ( K. pneumoniae ). Among the various parts of HRS, the petals, flowers and seeds are frequently produced more therapeutic advances such as antibacterial, antifungal, antiviral, anticancer, larvicidal, antidiabetics, antioxidant properties ( Kartinah et al, 2019 , Lingesh et al, 2018 , Maralit Bruan and Tianco, 2019 , Elemar Gomes et al, 2010 , Gandhi et al, 2019 ). In addition, antihypertensive, anti-inflammatory, antipyretic, antidiarrhoeic and immunomodulator properties of the HRS have been screened from various pharmaceutical industry ( Begum and Younus, 2018 , Abdullah et al, 2019 , Malinowski et al, 2019 , Eman et al, 2018 , Rubini et al, 2018 ).…”

“…The HRS oils are mainly synthesized from plastids ( Elemar Gomes et al, 2010 ). Also, the HRS oil composed with tremendous chemical compounds including terpenes, fats and flavonoid aglycones ( Gandhi et al, 2019 ). In addition, the more polysaccharide composition of the HRS as a format of secretory idioblasts oil or mucilage, which were associated with the parenchyma of HRS.…”

Genomic landscape of the emerging XDR Salmonella Typhi for mining druggable targets clpP, hisH, folP and gpmI and screening of novel TCM inhibitors, molecular docking and simulation analyses

“…The scientific community is emphasizing more and more in usages of methodologies such as comparative and subtractive genomics as well as other reverse vaccinology techniques for the identification of novel drug and vaccine therapeutic targets in multiple viral, bacterial, parasitic and fungal pathogens [ 72 , 73 ]. The increasing availability of bioinformatics and computational tools together with the recently sequenced complete genomes, online availability of millions of natural as well as synthetic small molecular inhibitors, and the increasing drug resistance in pathogenic microorganisms has facilitated numerous in silico studies to develop pipelines for therapeutic targets identification [ 74 – 76 ]. Such efforts have also prompted us to perform this study in an attempt to find novel 3D based therapeutic drug targets to cope with the pathogenesis caused by S. typhi species.…”

Integrating network pharmacology analysis and pharmacodynamic evaluation for exploring the active components and molecular mechanism of moutan seed coat extract to improve cognitive impairment

“…Molecular docking techniques can dock small molecules into the protein binding site (Gandhi et al, 2019). After screening, the main components SB and GH were selected as ligand molecules and docked with the target protein receptor of DEGs enriched in the key HIF-1 signaling pathway, respectively.…”