Details of the Drug-Related molecule(s) Interaction Atlas

General Information of Drug (ID: DMDITNB)

• Drug Name: BERGAPTOL Drug Info
• Synonyms: Bergaptol; 486-60-2; 5-Hydroxypsoralen; 4-Hydroxy-7H-furo[3,2-g]chromen-7-one; 5-Hydroxyfuranocoumarin; Psoralin, 5-hydroxy-; UNII-KTC8ANI30F; 4-Hydroxybergapten; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-hydroxy-; NSC341958; KTC8ANI30F; 4-oxidanylfuro[3,2-g]chromen-7-one; NSC 341958; 5-Hydroxy-6,7-furanocoumarin; CHEMBL242711; CHEBI:17377; GIJHDGJRTUSBJR-UHFFFAOYSA-N; 4-hydroxyfuro[3,2-g]chromen-7-one; AK158894; Bergaptols; 5-Hydroxy-Psoralen; 5-Hydroxyfurocoumarin; AC1NQWYH; 5-HYDROXY-PSORALIN; 7H-Furo[3, 4-hydroxy-; BSPBio_002390

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Cross-matching ID:
  PubChem CID: 5280371
  ChEBI ID: CHEBI:17377
  CAS Number: CAS 486-60-2
  TTD Drug ID: DMDITNB

Molecule-Related Drug Atlas

Drug(s) Targeting Albendazole monooxygenase (CYP3A4)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Curcumin	DMQPH29	Solid tumour/cancer	2A00-2F9Z	Phase 3	[3]
PMX-53	DMZUAJ4	Atopic dermatitis	EA80	Phase 2	[4]
BMS-536924	DMXJB4N	Discovery agent	N.A.	Investigative	[5]
Heme	DMGC287	Discovery agent	N.A.	Investigative	[6]
ML-3163	DM3S5UC	Discovery agent	N.A.	Investigative	[7]
6-(3-Hydroxy-phenyl)-naphthalen-2-ol	DMH8WA2	Discovery agent	N.A.	Investigative	[8]
2-(2-(4-tert-Butylphenylthio)ethyl)-1H-imidazole	DMZVBPG	Discovery agent	N.A.	Investigative	[9]
ML-3375	DMXJY6W	Discovery agent	N.A.	Investigative	[7]
ML-3403	DMTQWI8	Discovery agent	N.A.	Investigative	[7]
4-[5-(3-Hydroxyphenyl)-3-thienyl]-2-methylphenol	DM7ERYJ	Discovery agent	N.A.	Investigative	[10]

Drug(s) Affected By Heme oxygenase 1 (HMOX1)

Drug Name	Drug ID	Indication	ICD 11	Highest Status	REF
Dexamethasone	DMMWZET	Acute adrenal insufficiency		Approved	[11]
Cannabidiol	DM0659E	Dravet syndrome	8A61.11	Approved	[12]
Pantothenic acid	DM091H2	Vitamin deficiency	5B55-5B71	Approved	[13]
Verapamil	DMA7PEW	Angina pectoris	BA40	Approved	[14]
Fulvestrant	DM0YZC6	Breast cancer	2C60-2C65	Approved	[15]
Hydrogen peroxide	DM1NG5W	Infectious disease	1A00-CA43.1	Approved	[16]
Selenium	DM25CGV	N. A.	N. A.	Approved	[17]
TECFIDERA	DM2OVDT	Multiple sclerosis	8A40	Approved	[18]
Sulindac	DM2QHZU	Acute myelogenous leukaemia	2A41	Approved	[19]
Methotrexate	DM2TEOL	Anterior urethra cancer		Approved	[20]

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Albendazole monooxygenase (CYP3A4)	TTXV4FI	CP3A4_HUMAN	Inhibitor	[1]

Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Heme oxygenase 1 (HMOX1)	OTC1W6UX	HMOX1_HUMAN	Gene/Protein Processing	[2]

References

• [1] Radical scavenging and cytochrome P450 3A4 inhibitory activity of bergaptol and geranylcoumarin from grapefruit. Bioorg Med Chem. 2007 Jun 1;15(11):3684-91.
• [2] Notopterygium forbesii Boiss extract and its active constituent phenethyl ferulate attenuate pro-inflammatory responses to lipopolysaccharide in RAW 264.7 macrophages. A "protective" role for oxidative stress?. Chem Res Toxicol. 2009 Aug;22(8):1473-82. doi: 10.1021/tx900163h.
• [3] Structure-activity relationships for the inhibition of recombinant human cytochromes P450 by curcumin analogues. Eur J Med Chem. 2008 Aug;43(8):1621-31.
• [4] Peptidomimetic C5a receptor antagonists with hydrophobic substitutions at the C-terminus: increased receptor specificity and in vivo activity. Bioorg Med Chem Lett. 2006 Oct 1;16(19):5088-92.
• [5] Discovery and evaluation of 4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-3-(6-(1-(3-fluoropropyl)piperidin-4-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)py... J Med Chem. 2008 Oct 9;51(19):5897-900.
• [6] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
• [7] Novel substituted pyridinyl imidazoles as potent anticytokine agents with low activity against hepatic cytochrome P450 enzymes. J Med Chem. 2003 Jul 17;46(15):3230-44.
• [8] Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors... J Med Chem. 2008 Apr 10;51(7):2158-69.
• [9] Role of hydrophobic substituents on the terminal nitrogen of histamine in receptor binding and agonist activity: development of an orally active hi... J Med Chem. 2010 May 13;53(9):3840-4.
• [10] New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
• [11] Dexamethasone and the inflammatory response in explants of human omental adipose tissue. Mol Cell Endocrinol. 2010 Feb 5;315(1-2):292-8.
• [12] Inhibiting Heat Shock Proteins Can Potentiate the Cytotoxic Effect of Cannabidiol in Human Glioma Cells. Anticancer Res. 2015 Nov;35(11):5827-37.
• [13] Calcium pantothenate modulates gene expression in proliferating human dermal fibroblasts. Exp Dermatol. 2009 Nov;18(11):969-78. doi: 10.1111/j.1600-0625.2009.00884.x. Epub 2009 Apr 8.
• [14] Protective role of HO-1 for alcohol-dependent liver damage. Dig Dis. 2010;28(6):792-8. doi: 10.1159/000324287. Epub 2011 Apr 27.
• [15] ERE-independent ERalpha target genes differentially expressed in human breast tumors. Mol Cell Endocrinol. 2005 Dec 21;245(1-2):53-9. doi: 10.1016/j.mce.2005.10.003. Epub 2005 Nov 17.
• [16] Neuroprotective effects of glucomoringin-isothiocyanate against H(2)O(2)-Induced cytotoxicity in neuroblastoma (SH-SY5Y) cells. Neurotoxicology. 2019 Dec;75:89-104. doi: 10.1016/j.neuro.2019.09.008. Epub 2019 Sep 12.
• [17] High selenium status in individuals exposed to arsenic through coal-burning in Shaanxi (PR of China) modulates antioxidant enzymes, heme oxygenase-1 and DNA damage. Clin Chim Acta. 2010 Sep 6;411(17-18):1312-8.
• [18] Dimethyl Fumarate Inhibits the Nuclear Factor B Pathway in Breast Cancer Cells by Covalent Modification of p65 Protein. J Biol Chem. 2016 Feb 12;291(7):3639-47. doi: 10.1074/jbc.M115.679704. Epub 2015 Dec 18.
• [19] Combination treatment with arsenic trioxide and sulindac enhances apoptotic cell death in lung cancer cells via activation of oxidative stress and mitogen-activated protein kinases. Oncol Rep. 2008 Aug;20(2):379-84.
• [20] Functional gene expression profile underlying methotrexate-induced senescence in human colon cancer cells. Tumour Biol. 2011 Oct;32(5):965-76.