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@ARTICLE{Taiwo:858910,
      author       = {Taiwo, Bamigboye J. and Olubiyi, Olujide O. and Wang, Xue
                      and Fisusi, Funmilola A. and Akinniyi, Ganiyu Akintayo and
                      Van Heerden, Fanie R. and Strodel, Birgit},
      title        = {{S}chistosomiasis: {S}nail-vector control, molecular
                      modelling and dynamic studies of bioactive
                      {N}-acetylglycoside saponins from {T}etrapleura tetraptera},
      journal      = {Computational biology and chemistry},
      volume       = {77},
      issn         = {1476-9271},
      address      = {Oxford},
      publisher    = {Elsevier Science},
      reportid     = {FZJ-2018-07746},
      pages        = {363 - 372},
      year         = {2018},
      abstract     = {Schistosomiasis, a chronic neglected tropical disease
                      caused by the Schistosoma spp. parasite, is associated with
                      disabling patient symptoms. The new focus of the WHO roadmap
                      on 'transmission control, wherever possible’ offers drug
                      development opportunities for intermediate-host control to
                      prevent human-to-snail-to-human parasite transmission.
                      Reports on the analysis of the impact of ‘chemical-based
                      mollusciciding’ have concluded that constant application
                      of molluscicides may contribute significantly towards the
                      elimination of schistosomiasis in endemic areas. In
                      South-Western Nigeria, Tetrapleura tetraptera is a tree
                      whose fruit has been widely used in snail vector control.
                      The presence of molluscicidal N-acetyl triterpene glycosides
                      in the fruit has been reported. In this study, a
                      bioactivity-directed fractionation of the fruit extract was
                      performed to isolate the most potent molluscicidal saponin
                      from the fruit. In an attempt to provide mechanistic insight
                      into the observed activity, in silico screening was
                      performed, profiling the molluscicidal N-acetyl triterpene
                      glycosides reported from the fruit against two potential
                      therapeutic targets in the mollusk used, NADH-ubiquinone
                      oxidoreductase (NAD1) and retinoid X receptor. The docking
                      predicted binary complexes of the saponins, which were
                      subjected to explicit solvent conformational sampling from
                      which patterns of structural stability were obtained. The
                      binding energies alone did not account for the potency of
                      the saponins indicating the influence of other factor like
                      pharmacokinetic parameters. The study concluded that there
                      is a preferential suitability of ND1’s MWFE site for the
                      rational design and development of novel molluscicidal
                      agents.},
      cin          = {ICS-6},
      ddc          = {004},
      cid          = {I:(DE-Juel1)ICS-6-20110106},
      pnm          = {551 - Functional Macromolecules and Complexes (POF3-551)},
      pid          = {G:(DE-HGF)POF3-551},
      typ          = {PUB:(DE-HGF)16},
      pubmed       = {pmid:30466045},
      UT           = {WOS:000455858400037},
      doi          = {10.1016/j.compbiolchem.2018.09.011},
      url          = {https://juser.fz-juelich.de/record/858910},
}