Outputs (5)

A predictive multi-linear regression model for organic micropollutants, based on a laboratory-scale column study simulating the river bank filtration process (2015)
Journal Article
Bertelkamp, C., Verliefde, A., Reynisson, J., Singhal, N., Cabo, A., de Jonge, M., & van der Hoek, J. (2016). A predictive multi-linear regression model for organic micropollutants, based on a laboratory-scale column study simulating the river bank filtration process. Journal of Hazardous Materials, 304, 502-511. https://doi.org/10.1016/j.jhazmat.2015.11.003

This study investigated relationships between OMP biodegradation rates and the functional groups present in the chemical structure of a mixture of 31 OMPs. OMP biodegradation rates were determined from lab-scale columns filled with soil from RBF site... Read More about A predictive multi-linear regression model for organic micropollutants, based on a laboratory-scale column study simulating the river bank filtration process.

Defining Known Drug Space Using DFT (2015)
Journal Article
Matuszek, A. M., & Reynisson, J. (2016). Defining Known Drug Space Using DFT. Molecular Informatics, 35(2), 46-53. https://doi.org/10.1002/minf.201500105

A density functional theory (DFT) study was performed on a collection of clinically approved drugs, or Known Drug Space (KDS), to determine the statistical distribution of four properties: dipole moment (DM), polarisability (POL), ionisation potentia... Read More about Defining Known Drug Space Using DFT.

A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues (2015)
Journal Article
Arabshahi, H. J., van Rensburg, M., Pilkington, L. I., Jeon, C. Y., Song, M., Gridel, L., …Reynisson, J. (in press). A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues. MedChemComm, 6(11), 1987-1997. https://doi.org/10.1039/c5md00245a

The anticancer activity of the thieno[2,3-b]pyridines was explored by altering the ring size of the cyclo-aliphatic moiety. Five-, six-, seven- and eight-membered derivatives were tested against the NCI60 tumour cell panel. According to this assay th... Read More about A synthesis, in silico, in vitro and in vivo study of thieno[2,3-b]pyridine anticancer analogues.

Synthesis and biological evaluation of novel tyrosyl-DNA phosphodiesterase 1 inhibitors with a benzopentathiepine moiety (2015)
Journal Article
Zakharenko, A., Khomenko, T., Zhukova, S., Koval, O., Zakharova, O., Anarbaev, R., …Lavrik, O. (2015). Synthesis and biological evaluation of novel tyrosyl-DNA phosphodiesterase 1 inhibitors with a benzopentathiepine moiety. Bioorganic and Medicinal Chemistry, 23(9), 2044-2052. https://doi.org/10.1016/j.bmc.2015.03.020

Tyrosyl-DNA phosphodiesterase 1 (TDP1) is a promising target for antitumor therapy based on Top1 poison-mediated DNA damage. Several novel benzopentathiepines were synthesized and tested as inhibitors of TDP1 using a new oligonucleotide-based fluores... Read More about Synthesis and biological evaluation of novel tyrosyl-DNA phosphodiesterase 1 inhibitors with a benzopentathiepine moiety.

Half-Sandwich Ruthenium(II) Biotin Conjugates as Biological Vectors to Cancer Cells (2015)
Journal Article
Babak, M. V., Plażuk, D., Meier, S. M., Arabshahi, H. J., Reynisson, J., Rychlik, B., …Hartinger, C. G. (2015). Half-Sandwich Ruthenium(II) Biotin Conjugates as Biological Vectors to Cancer Cells. Chemistry - A European Journal, 21(13), 5110-5117. https://doi.org/10.1002/chem.201403974

Ruthenium(II)–arene complexes with biotin-containing ligands were prepared so that a novel drug delivery system based on tumor-specific vitamin-receptor mediated endocytosis could be developed. The complexes were characterized by spectroscopic method... Read More about Half-Sandwich Ruthenium(II) Biotin Conjugates as Biological Vectors to Cancer Cells.