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Book ; Thesis: Borhaltige Thioharnstoffe in der Neutroneneinfangtherapie

Tjarks, Werner

1989

Author's details	von Werner Tjarks
Size	188 S. : Ill., graph. Darst.
Document type	Book ; Thesis
Thesis / German Habilitation thesis	Bremen, Univ., Diss., 1989
HBZ-ID	HT003762341
Database	Catalogue ZB MED Medicine, Health

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Article ; Online: Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans.

Ishita, Keisuke / Stefanopoulos, Stavros / Khalil, Ahmed / Cheng, Xiaolin / Tjarks, Werner / Rappleye, Chad A

Bioorganic & medicinal chemistry

2018 Volume 26, Issue 9, Page(s) 2251–2261

Abstract: The design and synthesis of a library of forty novel 2-aminoazole analogues as well as their evaluation as antifungal compounds against Histoplasma capsulatum and Cryptococcus neoformans is described. These structures were derived from N-[5-(1- ... ...

Abstract	The design and synthesis of a library of forty novel 2-aminoazole analogues as well as their evaluation as antifungal compounds against Histoplasma capsulatum and Cryptococcus neoformans is described. These structures were derived from N-[5-(1-naphthalenylmethyl)-2-thiazolyl]cyclohexanecarboxamide (41F5), a fungistatic agent previously identified through phenotypic screening (Antimicrob Agents Chemother. 2013;57:4349). Modifications to improve potency and water-solubility of 41F5 focused primarily on the 5-naphthalenyl group, the thiazole core, and the methylene linker between these two structural elements. In general, compounds with lipophilic [5+6] bicyclic ring systems, such as the 7-benzothiophenyl- and 4-indanyl groups, at the 5-position were 2-3 times more active against both fungal species as compared to 41F5. Also, introduction of a carbonyl group at the methylene linker of 41F5 resulted in a 2-3-fold increase in potency. These highly active compounds also showed generally low toxicities against murine P388D1 macrophages resulting in selectivity indices ranging from 63 to >200. Compounds that were highly active against fluconazole-sensitive C. neoformans strains had almost identical activity against fluconazole-resistant variants of this fungus indicating that 14α-demethylase is not their molecular target. Highly active compounds also retained activity against H. capsulatum phagocytosed into P388D1 macrophages.
MeSH term(s)	Animals ; Antifungal Agents/chemical synthesis ; Antifungal Agents/chemistry ; Antifungal Agents/pharmacology ; Antifungal Agents/toxicity ; Chromatography, Affinity/methods ; Cryptococcus neoformans/drug effects ; Drug Design ; Fluconazole/pharmacology ; Histoplasma/drug effects ; Macrophages/drug effects ; Mice ; Microbial Sensitivity Tests ; Naphthalenes/pharmacology ; Solubility ; Structure-Activity Relationship ; Thiazoles/chemical synthesis ; Thiazoles/chemistry ; Thiazoles/pharmacology ; Thiazoles/toxicity
Chemical Substances	41F5 compound ; Antifungal Agents ; Naphthalenes ; Thiazoles ; Fluconazole (8VZV102JFY)
Language	English
Publishing date	2018-02-02
Publishing country	England
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
ZDB-ID	1161284-8
ISSN	1464-3391 ; 0968-0896
ISSN (online)	1464-3391
ISSN	0968-0896
DOI	10.1016/j.bmc.2018.01.024
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Article ; Online: N3-substituted thymidine bioconjugates for cancer therapy and imaging.

Khalil, Ahmed / Ishita, Keisuke / Ali, Tehane / Tjarks, Werner

Future medicinal chemistry

2013 Volume 5, Issue 6, Page(s) 677–692

Abstract: The compound class of 3-carboranyl thymidine analogues (3CTAs) are boron delivery agents for boron neutron capture therapy (BNCT), a binary treatment modality for cancer. Presumably, these compounds accumulate selectively in tumor cells via intracellular ...

Abstract	The compound class of 3-carboranyl thymidine analogues (3CTAs) are boron delivery agents for boron neutron capture therapy (BNCT), a binary treatment modality for cancer. Presumably, these compounds accumulate selectively in tumor cells via intracellular trapping, which is mediated by hTK1. Favorable in vivo biodistribution profiles of 3CTAs led to promising results in preclinical BNCT of rats with intracerebral brain tumors. This review presents an overview on the design, synthesis, and biological evaluation of first- and second-generation 3CTAs. Boronated nucleosides developed prior to 3CTAs for BNCT and non-boronated N3-substituted thymidine conjugates for other areas of cancer therapy and imaging are also described. In addition, basic features of carborane clusters, which are used as boron moieties in the design and synthesis of 3CTAs, and the biological and structural features of TK1-like enzymes, which are the molecular targets of 3CTAs, are discussed.
MeSH term(s)	Animals ; Boranes/chemistry ; Boron Neutron Capture Therapy ; Humans ; Molecular Docking Simulation ; Neoplasms/diagnosis ; Neoplasms/drug therapy ; Neoplasms/radiotherapy ; Nitrogen/chemistry ; Prodrugs/chemistry ; Prodrugs/therapeutic use ; Thymidine/analogs & derivatives ; Thymidine/therapeutic use ; Thymidine Kinase/chemistry ; Thymidine Kinase/metabolism
Chemical Substances	Boranes ; Prodrugs ; Thymidine Kinase (EC 2.7.1.21) ; thymidine kinase 1 (EC 2.7.1.21) ; Nitrogen (N762921K75) ; Thymidine (VC2W18DGKR)
Language	English
Publishing date	2013-04-23
Publishing country	England
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't ; Review
ISSN	1756-8927
ISSN (online)	1756-8927
DOI	10.4155/fmc.13.31
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Article ; Online: Design, synthesis, and biological evaluation of aminothiazole derivatives against the fungal pathogens Histoplasma capsulatum and Cryptococcus neoformans.

Khalil, Ahmed / Edwards, Jessica A / Rappleye, Chad A / Tjarks, Werner

Bioorganic & medicinal chemistry

2014 Volume 23, Issue 3, Page(s) 532–547

Abstract: Invasive fungal disease constitutes a growing health burden and development of novel antifungal drugs with high potency and selectivity against new fungal molecular targets are urgently needed. Previously, an aminothiazole derivative, designated as 41F5, ...

Abstract	Invasive fungal disease constitutes a growing health burden and development of novel antifungal drugs with high potency and selectivity against new fungal molecular targets are urgently needed. Previously, an aminothiazole derivative, designated as 41F5, was identified in our laboratories as highly active against Histoplasma yeast (MIC50 0.4-0.8 μM) through phenotypic high-throughput screening of a commercial library of 3600 purine mimicking compounds (Antimicrob. Agents Chemother.2013, 57, 4349). Consequently, 68 analogues of 41F5 were designed and synthesized or obtained from commercial sources and their MIC50s of growth inhibition were evaluated in Histoplasma capsulatum to establish a basic structure-activity-relationship (SAR) for this potentially new class of antifungals. The growth inhibiting potentials of smaller subsets of this library were also evaluated in Cryptococcus neoformans and human hepatocyte HepG2 cells, the latter to obtain selectivity indices (SIs). The results indicate that a thiazole core structure with a naphth-1-ylmethyl group at the 5-position and cyclohexylamide-, cyclohexylmethylamide-, or cyclohexylethylamide substituents at the 2-position caused the highest growth inhibition of Histoplasma yeast with MIC50s of 0.4 μM. For these analogues, SIs of 92 to >100 indicated generally low host toxicity. Substitution at the 3- and 4-position decreased antifungal activity. Similarities and differences were observed between Histoplasma and Cryptococcus SARs. For Cryptococcus, the naphth-1-ylmethyl substituent at the 5-position and smaller cyclopentylamide- or cyclohexylamide groups at the 2-position were important for activity. In contrast, slightly larger cyclohexylmethyl- and cyclohexylethyl substituents markedly decreased activity.
MeSH term(s)	Antifungal Agents/chemical synthesis ; Antifungal Agents/pharmacology ; Cryptococcus neoformans/drug effects ; Hep G2 Cells ; Hepatocytes/drug effects ; Histoplasma/drug effects ; Humans ; Structure-Activity Relationship ; Thiazoles/chemical synthesis ; Thiazoles/chemistry ; Thiazoles/pharmacology
Chemical Substances	Antifungal Agents ; Thiazoles
Language	English
Publishing date	2014-12-10
Publishing country	England
Document type	Journal Article ; Research Support, N.I.H., Extramural
ZDB-ID	1161284-8
ISSN	1464-3391 ; 0968-0896
ISSN (online)	1464-3391
ISSN	0968-0896
DOI	10.1016/j.bmc.2014.12.006
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Article ; Online: Structure-Activity Relationship of

Sedlák, David / Wilson, Tyler A / Tjarks, Werner / Radomska, Hanna S / Wang, Hongyan / Kolla, Jayaprakash Narayana / Leśnikowski, Zbigniew J / Špičáková, Alena / Ali, Tehane / Ishita, Keisuke / Rakotondraibe, Liva Harinantenaina / Vibhute, Sandip / Wang, Dasheng / Anzenbacher, Pavel / Bennett, Chad / Bartunek, Petr / Coss, Christopher C

Journal of medicinal chemistry

2021 Volume 64, Issue 13, Page(s) 9330–9353

Abstract: Selective agonism of the estrogen receptor (ER) subtypes, ERα and ERβ, has historically been difficult to achieve due to the high degree of ligand-binding domain structural similarity. Multiple efforts have focused on the use of classical organic ... ...

Abstract	Selective agonism of the estrogen receptor (ER) subtypes, ERα and ERβ, has historically been difficult to achieve due to the high degree of ligand-binding domain structural similarity. Multiple efforts have focused on the use of classical organic scaffolds to model 17β-estradiol geometry in the design of ERβ selective agonists, with several proceeding to various stages of clinical development. Carborane scaffolds offer many unique advantages including the potential for novel ligand/receptor interactions but remain relatively unexplored. We synthesized a series of
MeSH term(s)	Boron Compounds/chemical synthesis ; Boron Compounds/chemistry ; Boron Compounds/pharmacology ; Dose-Response Relationship, Drug ; Estrogen Receptor beta/agonists ; Estrogens/chemical synthesis ; Estrogens/chemistry ; Estrogens/pharmacology ; HEK293 Cells ; Humans ; Molecular Structure ; Structure-Activity Relationship
Chemical Substances	Boron Compounds ; Estrogen Receptor beta ; Estrogens
Language	English
Publishing date	2021-06-28
Publishing country	United States
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
ZDB-ID	218133-2
ISSN	1520-4804 ; 0022-2623
ISSN (online)	1520-4804
ISSN	0022-2623
DOI	10.1021/acs.jmedchem.1c00555
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Article: Synthesis of Closo-1,7-Carboranyl Alkyl Amines.

Agarwal, Hitesh K / Buszek, Benjamin / Ricks, Kevin G / Tjarks, Werner

Tetrahedron letters

2011 Volume 52, Issue 43, Page(s) 5664–5667

Abstract: Of the three closo-carborane isomers (C(2)B(10)H(12)), closo-1,2-carborane has been used most widely in the synthesis of carboranyl amines. However, closo-1,2-carboranes are prone to deboronation to nido-7,8-carborane under various conditions including ... ...

Abstract	Of the three closo-carborane isomers (C(2)B(10)H(12)), closo-1,2-carborane has been used most widely in the synthesis of carboranyl amines. However, closo-1,2-carboranes are prone to deboronation to nido-7,8-carborane under various conditions including attack by basic amino groups. In order to overcome this problem, closo-1,7-carboranyl ethyl-, propyl-, and butylamine were synthesized, which should be more stable towards basic deboronation than their closo-1,2-carboranyl counterparts. These closo-1,7-carboranyl amines (5, 18 and 19) were synthesized using two different methods, both starting from the corresponding closo-1,7-carboranyl alkyl iodides (3, 14 and 15). One of the carboranyl alkyl amine (5) was conjugated with folic acid to form a closo-1,7-carborane-folic acid bioconjugate (20).
Language	English
Publishing date	2011-10-14
Publishing country	England
Document type	Journal Article
ZDB-ID	204287-3
ISSN	1873-3581 ; 0040-4039
ISSN (online)	1873-3581
ISSN	0040-4039
DOI	10.1016/j.tetlet.2011.08.101
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Article ; Online: Evaluation of TK1 targeting carboranyl thymidine analogs as potential delivery agents for neutron capture therapy of brain tumors.

Barth, Rolf F / Yang, Weilian / Nakkula, Robin J / Byun, Youngjoo / Tjarks, Werner / Wu, Lai Chu / Binns, Peter J / Riley, Kent J

Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine

2015 Volume 106, Page(s) 251–255

Abstract: In this report we describe studies with N5-2OH, a carboranyl thymidine analog (CTA), which is a substrate for thymidine kinase 1 (TK1), using the F98 rat glioma model. In vivo BNCT studies have demonstrated that intracerebral (i.c.) osmotic pump infusion ...

Abstract	In this report we describe studies with N5-2OH, a carboranyl thymidine analog (CTA), which is a substrate for thymidine kinase 1 (TK1), using the F98 rat glioma model. In vivo BNCT studies have demonstrated that intracerebral (i.c.) osmotic pump infusion of N5-2OH yielded survival data equivalent to those obtained with i.v. administration of boronophenylalanine (BPA). The combination of N5-2OH and BPA resulted in a modest increase in MST of F98 glioma bearing rats compared to a statistically significant increase with the RG2 glioma model, as has been previously reported by us (Barth et al., 2008). This had lead us to synthesize a second generation of CTAs that have improved in vitro enzyme kinetics and in vivo tumor uptake (Agarwal et al., 2015).
MeSH term(s)	Animals ; Boron Neutron Capture Therapy ; Brain Neoplasms/radiotherapy ; Rats ; Thymidine/administration & dosage ; Thymidine/analogs & derivatives ; Thymidine Kinase/drug effects
Chemical Substances	Thymidine Kinase (EC 2.7.1.21) ; thymidine kinase 1 (EC 2.7.1.21) ; Thymidine (VC2W18DGKR)
Language	English
Publishing date	2015-12
Publishing country	England
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't ; Validation Studies
ZDB-ID	1142596-9
ISSN	1872-9800 ; 0883-2889 ; 0969-8043
ISSN (online)	1872-9800
ISSN	0883-2889 ; 0969-8043
DOI	10.1016/j.apradiso.2015.06.031
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Article ; Online: Synthesis, chemical and enzymatic hydrolysis, and aqueous solubility of amino acid ester prodrugs of 3-carboranyl thymidine analogs for boron neutron capture therapy of brain tumors.

Hasabelnaby, Sherifa / Goudah, Ayman / Agarwal, Hitesh K / abd Alla, Mosaad S M / Tjarks, Werner

European journal of medicinal chemistry

2012 Volume 55, Page(s) 325–334

Abstract: Various water-soluble L-valine-, L-glutamate-, and glycine ester prodrugs of two 3-Carboranyl Thymidine Analogs (3-CTAs), designated N5 and N5-2OH, were synthesized for Boron Neutron Capture Therapy (BNCT) of brain tumors since the water solubilities of ... ...

Abstract	Various water-soluble L-valine-, L-glutamate-, and glycine ester prodrugs of two 3-Carboranyl Thymidine Analogs (3-CTAs), designated N5 and N5-2OH, were synthesized for Boron Neutron Capture Therapy (BNCT) of brain tumors since the water solubilities of the parental compounds proved to be insufficient in preclinical studies. The amino acid ester prodrugs were prepared and stored as hydrochloride salts. The water solubilities of these amino acid ester prodrugs, evaluated in phosphate buffered saline (PBS) at pH 5, pH 6 and pH 7.4, improved 48-6600 times compared with parental N5 and N5-2OH. The stability of the amino acid ester prodrugs was evaluated in PBS at pH 7.4, Bovine serum, and Bovine cerebrospinal fluid (CSF). The rate of the hydrolysis in all three incubation media depended primarily on the amino acid promoiety and, to a lesser extend, on the site of esterification at the deoxyribose portion of the 3-CTAs. In general, 3'-amino acid ester prodrugs were less sensitive to chemical and enzymatic hydrolysis than 5'-amino acid ester prodrugs and the stabilities of the latter decreased in the following order: 5'-valine > 5'-glutamate > 5'-glycine. The rate of the hydrolysis of the 5'-amino acid ester prodrugs in Bovine CSF was overall higher than in PBS and somewhat lower than in Bovine serum. Overall, 5'-glutamate ester prodrug of N5 and the 5'-glycine ester prodrugs of N5 and N5-2OH appeared to be the most promising candidates for preclinical BNCT studies.
MeSH term(s)	Amino Acids/chemistry ; Animals ; Boron Neutron Capture Therapy ; Brain Neoplasms/radiotherapy ; Cattle ; Chemistry Techniques, Synthetic ; Drug Design ; Drug Stability ; Esters ; Hydrolysis ; Prodrugs/chemical synthesis ; Prodrugs/chemistry ; Prodrugs/metabolism ; Solubility ; Thymidine/analogs & derivatives ; Thymidine/metabolism ; Thymidine/therapeutic use ; Water/chemistry
Chemical Substances	Amino Acids ; Esters ; Prodrugs ; Water (059QF0KO0R) ; Thymidine (VC2W18DGKR)
Language	English
Publishing date	2012-07-27
Publishing country	France
Document type	Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
ZDB-ID	188597-2
ISSN	1768-3254 ; 0009-4374 ; 0223-5234
ISSN (online)	1768-3254
ISSN	0009-4374 ; 0223-5234
DOI	10.1016/j.ejmech.2012.07.033
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Article: Carborane clusters in computational drug design: a comparative docking evaluation using AutoDock, FlexX, Glide, and Surflex.

Tiwari, Rohit / Mahasenan, Kiran / Pavlovicz, Ryan / Li, Chenglong / Tjarks, Werner

Journal of chemical information and modeling

2009 Volume 49, Issue 6, Page(s) 1581–1589

Abstract: Compounds containing boron atoms play increasingly important roles in the therapy and diagnosis of various diseases, particularly cancer. However, computational drug design of boron-containing therapeutics and diagnostics is hampered by the fact that ... ...

Abstract	Compounds containing boron atoms play increasingly important roles in the therapy and diagnosis of various diseases, particularly cancer. However, computational drug design of boron-containing therapeutics and diagnostics is hampered by the fact that many software packages used for this purpose lack parameters for all or part of the various types of boron atoms. In the present paper, we describe simple and efficient strategies to overcome this problem, which are based on the replacement of boron atom types with carbon atom types. The developed methods were validated by docking closo- and nido-carboranyl antifolates into the active site of a human dihydrofolate reductase (hDHFR) using AutoDock, Glide, FlexX, and Surflex and comparing the obtained docking poses with the poses of their counterparts in the original hDHFR-carboranyl antifolate crystal structures. Under optimized conditions, AutoDock and Glide were equally good in docking of the closo-carboranyl antifolates followed by Surflex and FlexX, whereas Autodock, Glide, and Surflex proved to be comparably efficient in the docking of nido-carboranyl antifolates followed by FlexX. Differences in geometries and partial atom charges in the structures of the carboranyl antifolates resulting from different data sources and/or optimization methods did not impact the docking performances of AutoDock or Glide significantly. Binding energies predicted by all four programs were in accordance with experimental data.
MeSH term(s)	Boranes/chemistry ; Boranes/metabolism ; Boranes/pharmacology ; Catalytic Domain ; Computer Simulation ; Drug Design ; Folic Acid Antagonists/chemistry ; Folic Acid Antagonists/metabolism ; Folic Acid Antagonists/pharmacology ; Humans ; Models, Molecular ; Molecular Conformation ; Tetrahydrofolate Dehydrogenase/chemistry ; Tetrahydrofolate Dehydrogenase/metabolism
Chemical Substances	Boranes ; Folic Acid Antagonists ; Tetrahydrofolate Dehydrogenase (EC 1.5.1.3)
Language	English
Publishing date	2009-05-16
Publishing country	United States
Document type	Comparative Study ; Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't
ZDB-ID	190019-5
ISSN	1549-9596 ; 0095-2338
ISSN	1549-9596 ; 0095-2338
DOI	10.1021/ci900031y
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Article: Comparative molecular field analysis and comparative molecular similarity indices analysis of boron-containing human thymidine kinase 1 substrates.

Bandyopadhyaya, Achintya K / Tiwari, Rohit / Tjarks, Werner

Bioorganic & medicinal chemistry

2006 Volume 14, Issue 20, Page(s) 6924–6932

Abstract: Three-dimensional quantitative structure-activity relationship (3D-QSAR) using CoMFA and CoMSIA techniques was applied to evaluate 56 pyrimidine nucleosides as substrates of human thymidine kinase 1 (hTK1), 27 of them containing a carborane substituent ... ...

Abstract	Three-dimensional quantitative structure-activity relationship (3D-QSAR) using CoMFA and CoMSIA techniques was applied to evaluate 56 pyrimidine nucleosides as substrates of human thymidine kinase 1 (hTK1), 27 of them containing a carborane substituent either at the 3-, 5-, or 3'-position of the 2'-deoxyuridine scaffold. This is the first report describing 3D-QSAR studies of compounds containing boron atoms. Both CoMFA and CoMSIA models were derived from a training set of 47 molecules and the predictive capacity of the CoMSIA model was successfully validated by accurately calculating known phosphorylation rates of both boronated and non-boron hTK1 substrates that were not included in the training set. The optimal CoMSIA model provided the following values: q(2) 0.622, r(2) 0.983, s 0.165, and F 187.5. Contour maps obtained from the CoMSIA model were in agreement with the experimentally determined biological data.
MeSH term(s)	Boron/chemistry ; Humans ; Models, Molecular ; Molecular Structure ; Quantitative Structure-Activity Relationship ; Static Electricity ; Substrate Specificity ; Thymidine Kinase/chemistry
Chemical Substances	Thymidine Kinase (EC 2.7.1.21) ; thymidine kinase 1 (EC 2.7.1.21) ; Boron (N9E3X5056Q)
Language	English
Publishing date	2006-10-15
Publishing country	England
Document type	Comparative Study ; Journal Article ; Research Support, U.S. Gov't, Non-P.H.S.
ZDB-ID	1161284-8
ISSN	1464-3391 ; 0968-0896
ISSN (online)	1464-3391
ISSN	0968-0896
DOI	10.1016/j.bmc.2006.06.037
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