Halicin

Structural formula
General
Surname	Halicin
other names	5 - [(5-nitro-1,3-thiazol-2-yl) sulfanyl] -1,3,4-thiadiazol-2-amine ( IUPAC ) ; SU-3327;
Molecular formula	C 5 H 3 N 5 O 2 S 3
External identifiers / databases
PubChem	11837140
ChemSpider	10011699
Wikidata	Q82304130
properties
Molar mass	261.3 g mol −1
safety instructions
GHS labeling of hazardous substances	no GHS pictograms
	no GHS pictograms
H and P phrases	H: no H-phrases
	P: no P-phrases
	As far as possible and customary, SI units are used. Unless otherwise noted, the data given apply to standard conditions .

Halicin (SU-3327) is a heterocyclic compound and an enzyme inhibitor against c-Jun N-terminal kinases (JNK).

Originally considered for the treatment of diabetes , however, Halicin never made it to market as such a drug .

In 2019, however, was Halicin by researchers at the Massachusetts Institute of Technology using an in silico - Deep-learning (- AI ) approach as a potential broad-spectrum antibiotic identified. It was named after HAL , the fictional computer used in the 2001 film : A Space Odyssey . According to the authors, it is the first antibiotic that was discovered by artificial intelligence without any premise . The effectiveness of halicin in living organisms was subsequently confirmed by in vitro cell culture tests, followed by in vivo tests on laboratory mice . In tests against previously multi-resistant bacteria such as Clostridium difficile , Acinetobacter baumannii and Mycobacterium tuberculosis, Halicin worked with a previously unusual mechanism, which presumably involves the sequestration of iron in the bacterial cells and thus impaired their ability to properly regulate the pH balance across the cell membrane . Unlike most antibiotics, Halicin was able to maintain its effectiveness against bacterial strains that are resistant to all previous drugs.

A drug approval has not been granted, preclinical studies are planned (as of February 2020).

Individual evidence

↑ ^a ^b Data sheet JNK Inhibitor XIII - CAS 40045-50-9 - Calbiochem, The JNK Inhibitor XIII, also referenced under CAS 40045-50-9, controls the biological activity of JNK. This small molecule / inhibitor is primarily used for phosphorylation & dephosphorylation applications. at Sigma-Aldrich , accessed on February 23, 2020 ( PDF ).
↑ Sehwan Jang, Li-Rong Yu, Mohamed A. Abdelmegeed, Yuan Gao, Atrayee Banerjee: Critical role of c-jun N-terminal protein kinase in promoting mitochondrial dysfunction and acute liver injury . In: Redox Biology . tape 6 , October 9, 2015, p. 552-564 , doi : 10.1016 / j.redox.2015.09.040 , PMID 26491845 , PMC 4625008 (free full text).
↑ ^a ^b ^c ^d Julia Merlot: Fighting resistance: Artificial intelligence discovers a promising antibiotic. DER SPIEGEL, accessed on February 22, 2020 .
↑ Surya K. De, John L. Stebbins, Li-Hsing Chen, Megan Riel-Mehan, Thomas Machleidt: Design, Synthesis, and Structure-Activity Relationship of Substrate Competitive, Selective, and in Vivo Active Triazole and Thiadiazole inhibitors of the c -Jun N-terminal kinase . In: Journal of Medicinal Chemistry . tape 52 , no. 7 , April 9, 2009, p. 1943–1952 , doi : 10.1021 / jm801503n , PMID 19271755 , PMC 2667321 (free full text).
^ ^A ^b ^c Jo Marchant: Powerful antibiotics discovered using AI . In: Nature . February 20, 2020, doi : 10.1038 / d41586-020-00018-3 .
↑ Jonathan M. Stokes, Kevin Yang, Kyle Swanson, Wengong Jin, Andres Cubillos-Ruiz: A Deep Learning Approach to Antibiotic Discovery . In: Cell . tape 180 , no. 4 , February 20, 2020, p. 688-702.e13 , doi : 10.1016 / j.cell.2020.01.021 , PMID 32084340 .

[Sigma-1] Data sheet JNK Inhibitor XIII - CAS 40045-50-9 - Calbiochem, The JNK Inhibitor XIII, also referenced under CAS 40045-50-9, controls the biological activity of JNK. This small molecule / inhibitor is primarily used for phosphorylation & dephosphorylation applications. at Sigma-Aldrich , accessed on February 23, 2020 ( PDF ).

[2] Sehwan Jang, Li-Rong Yu, Mohamed A. Abdelmegeed, Yuan Gao, Atrayee Banerjee: Critical role of c-jun N-terminal protein kinase in promoting mitochondrial dysfunction and acute liver injury . In: Redox Biology . tape 6 , October 9, 2015, p. 552-564 , doi : 10.1016 / j.redox.2015.09.040 , PMID 26491845 , PMC 4625008 (free full text).

[:0-3] Julia Merlot: Fighting resistance: Artificial intelligence discovers a promising antibiotic. DER SPIEGEL, accessed on February 22, 2020 .

[4] Surya K. De, John L. Stebbins, Li-Hsing Chen, Megan Riel-Mehan, Thomas Machleidt: Design, Synthesis, and Structure-Activity Relationship of Substrate Competitive, Selective, and in Vivo Active Triazole and Thiadiazole inhibitors of the c -Jun N-terminal kinase . In: Journal of Medicinal Chemistry . tape 52 , no. 7 , April 9, 2009, p. 1943–1952 , doi : 10.1021 / jm801503n , PMID 19271755 , PMC 2667321 (free full text).

[:1-5] A ^b ^c Jo Marchant: Powerful antibiotics discovered using AI . In: Nature . February 20, 2020, doi : 10.1038 / d41586-020-00018-3 .

[6] Jonathan M. Stokes, Kevin Yang, Kyle Swanson, Wengong Jin, Andres Cubillos-Ruiz: A Deep Learning Approach to Antibiotic Discovery . In: Cell . tape 180 , no. 4 , February 20, 2020, p. 688-702.e13 , doi : 10.1016 / j.cell.2020.01.021 , PMID 32084340 .