Identification of Plasmodium falciparum Spermidine Synthase Active Site Binders through Structure-Based Virtual Screening
1区 · 医学
作者: Jacobsson, Micael ; Garedal, Magnus ; Schultz, Johan ; Karlen, Anders
Seven novel binders, binding in the active site of Plasmodium falciparum spermidine synthase, were identified by structure-based virtual screening. The binding of these compounds was experimentally verified by NMR techniques. Spermidine synthase, an enzyme involved in the polyamine pathway, has been suggested as a target for treating malaria. The virtual screening protocol combined 3D pharmacophore filtering, docking, and scoring, focusing on finding compounds predicted to form interactions mimicking those of a previously known binder. The virtual screen resulted in the selection of 28 compounds that were acquired and tested from 2.6 million starting structures. Two of the seven binders were predicted to bind in the amino substrate binding pocket. Both of these showed stronger binding upon addition of methylthioadenosine, one of the two products of the enzyme, and a known binder and inhibitor. The five other compounds were predicted to bind in the part of the active site where the other substrate, decarboxylated S-adenosylmethionine, binds. These five compounds all competed for binding with methylthioadenosine.
Practical aspects of using NMR in fragment-based screening
作者: Schultz, Johan
A review discusses practical aspects of using NMR techniques for fragment screening, which may be divided into two different classes, namely, ligand-detected and protein-detected methods. It describes two cases of fragment-based screening campaigns performed at Biovitrum. The first case, where the adipocyte fatty acid binding protein (A-FABP) was the target protein, is described in some detail, whereas the second example is described in more general terms. Both target proteins (A-FABP and the Ser/Thr kinase) were subjected to both HTS and fragment screening by NMR.
STOCKHOLM, Sept. 3, 2021 /PRNewswire/ -- XNK Therapeutics AB ("XNK") today announced the appointment of Markus Thor as Chief Business Officer, effective September 6th. He will be member of the company's management team.
Mr. Thor is an experienced business development executive with 25 years' experience from the life science industry. In previous roles he was responsible for structuring, negotiating and closing a range of global, strategic business agreements, including in- and out-licensing, acquisitions and R&D collaborations.
Prior to joining XNK, Mr. Thor worked more than a decade at Biovitrum AB, iNovacia AB and Kancera AB leading business development. He joins most recently from consulting and supporting life science companies with their business development efforts since 2013. Mr. Thor received his MBA from Stockholm School of Economics and his MSc in Chemistry from the University of Umeå in Sweden and the University of Sussex, UK.
"Markus is a welcome addition to the XNK team," said Johan Liwing, CEO of XNK Therapeutics. "Markus has an extensive business development background which will be incredibly useful to XNK as the company continues to scale."
"XNK has a unique approach to immunotherapy, and I am thrilled by the idea of helping the company reach its ambitions," said Markus Thor. "I look forward to joining the team during such an exciting time."
For more information, please contact:
Johan Liwing, CEO, XNK Therapeutics
Tel: +46 706 70 36 75
About XNK Therapeutics AB
XNK Therapeutics is a clinical stage, immunotherapy company focusing its efforts on preventing and treating cancer by developing novel NK cell-based therapies. The company has established a leadership position in the clinical development and manufacture of autologous NK cell-based products using its proprietary technology platform. The company's platform technology and leading investigational drug candidate have ideal properties for targeting cancers, including settings where allogeneic cell products are not readily applicable. It is foreseen that the product will bring a critical component to tomorrow's cancer treatment strategies. XNK Therapeutics is headquartered in Stockholm, Sweden. For more info, please visit .
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