title: Comparative interactions of withanolides and sterols with two members of sterol glycosyltransferases from Withania somnifera.
abstract: BACKGROUND
  Sterol glycosyltransferases (SGTs) are ubiquitous but one of the most diverse group of enzymes of glycosyltransferases family. Members of this family modulate physical and chemical properties of secondary plant products important for various physiological processes. The role of SGTs has been demonstrated in the biosynthesis of pharmaceutically important molecules of medicinal plants like Withania somnifera.
  
  
  RESULTS
  Analysis suggested conserved behaviour and high similarity in active sites of WsSGTs with other plant GTs. Substrate specificity of WsSGTs were analysed through docking performance of WsSGTs with different substrates (sterols and withanolides). Best docking results of WsSGTL1 in the form of stable enzyme-substrate complex having lowest binding energies were obtained with brassicasterol, transandrosteron and WsSGTL4 with solasodine, stigmasterol and 24-methylene cholesterol.
  
  
  CONCLUSIONS
  This study reveals topological characters and conserved nature of two SGTs from W. somnifera (WsSGTs) i.e. WsSGTL1 and WsSGTL4. However, besides being ubiquitous in nature and with broad substrate specificity, difference between WsSGTL1 and WsSGTL4 is briefly described by difference in stability (binding energy) of enzyme-substrate complexes through comparative docking.
authors.affiliation: Council of Scientific and Industrial Research, National Botanical Research Institute (CSIR-NBRI), Rana Pratap Marg, Lucknow, 226 001, India. vibhashekharmishra@gmail.com.|Department of Botany, Faculty of Science, Banaras Hindu University, Varanasi, 221005, India. vibhashekharmishra@gmail.com.
authors.forename: Vibha
authors.initials: V
authors.lastname: Pandey
authors.affiliation: Council of Scientific and Industrial Research, National Botanical Research Institute (CSIR-NBRI), Rana Pratap Marg, Lucknow, 226 001, India. yogi.bioinfo@gmail.com.
authors.forename: Yogeshwar Vikram
authors.initials: YV
authors.lastname: Dhar
authors.affiliation: Council of Scientific and Industrial Research, National Botanical Research Institute (CSIR-NBRI), Rana Pratap Marg, Lucknow, 226 001, India. gupta.parulnbri@gmail.com.
authors.forename: Parul
authors.initials: P
authors.lastname: Gupta
authors.affiliation: Council of Scientific and Industrial Research, National Botanical Research Institute (CSIR-NBRI), Rana Pratap Marg, Lucknow, 226 001, India. sumit.bag@nbri.res.in.
authors.forename: Sumit K
authors.initials: SK
authors.lastname: Bag
authors.affiliation: Department of Botany, Faculty of Science, Banaras Hindu University, Varanasi, 221005, India. neelam.bhu@gmail.com.
authors.forename: Neelam
authors.initials: N
authors.lastname: Atri
authors.affiliation: Council of Scientific and Industrial Research, National Botanical Research Institute (CSIR-NBRI), Rana Pratap Marg, Lucknow, 226 001, India. mh.asif@nbri.res.in.
authors.forename: Mehar Hasan
authors.initials: MH
authors.lastname: Asif
authors.affiliation: Council of Scientific and Industrial Research, National Botanical Research Institute (CSIR-NBRI), Rana Pratap Marg, Lucknow, 226 001, India. prabodht@nbri.res.in.
authors.forename: Prabodh Kumar
authors.initials: PK
authors.lastname: Trivedi
authors.affiliation: Council of Scientific and Industrial Research, National Botanical Research Institute (CSIR-NBRI), Rana Pratap Marg, Lucknow, 226 001, India. pratibhaflora@yahoo.com.
authors.forename: Pratibha
authors.initials: P
authors.lastname: Misra
mesh_terms: D000595:Amino Acid Sequence; D020134:Catalytic Domain; D016695:Glycosyltransferases / Q000737:chemistry / Q000145:classification / Q000378:metabolism*; D062105:Molecular Docking Simulation; D008969:Molecular Sequence Data; D011487:Protein Conformation; D017386:Sequence Homology, Amino Acid; D013261:Sterols / Q000378:metabolism*; D013379:Substrate Specificity; D032341:Withania / Q000254:growth & development / Q000378:metabolism*; D054358:Withanolides / Q000378:metabolism*
chemical_list: D013261:Sterols; D054358:Withanolides; D016695:Glycosyltransferases