Melatonin
From DrugPedia: A Wikipedia for Drug discovery
(Difference between revisions)
| (6 intermediate revisions not shown.) | |||
| Line 1: | Line 1: | ||
| - | Pubchem(896) Chembank(988) | + | [http://172.141.127.22/raghava/hmrbase/test_extract.php?db=arun&table=nphormonet&id=1083&show=SHOW-3D Show 3-D Structure] |
| + | |||
| + | '''Pubchem(896)''' | ||
| + | |||
| + | '''Chembank(988)''' | ||
A biogenic amine that is found in animals and plants. In mammals, melatonin is produced by the PINEAL GLAND. Its secretion increases in darkness and decreases during exposure to light. Melatonin is implicated in the regulation of SLEEP, mood, and REPRODUCTION. Melatonin is also an effective antioxidant. | A biogenic amine that is found in animals and plants. In mammals, melatonin is produced by the PINEAL GLAND. Its secretion increases in darkness and decreases during exposure to light. Melatonin is implicated in the regulation of SLEEP, mood, and REPRODUCTION. Melatonin is also an effective antioxidant. | ||
| Line 10: | Line 14: | ||
NEXT BIO Database | NEXT BIO Database | ||
| + | |||
'''Drug Type:''' Small Molecule; Approved | '''Drug Type:''' Small Molecule; Approved | ||
| Line 21: | Line 26: | ||
'''NASID DATABASE''' | '''NASID DATABASE''' | ||
Lipinski’s “Rule of Five” Prediction for a Compound’s ABSORPTION OR PERMEABILITY PROPERTIES | Lipinski’s “Rule of Five” Prediction for a Compound’s ABSORPTION OR PERMEABILITY PROPERTIES | ||
| - | 4 | + | {| border="1;width:100%; height:200px;style=text-align:center" |
| - | 3 | + | |+'''Table I:''' |
| - | 2 | + | |- |
| - | 1 | + | ! style="background:brown; color:white" |4 |
| - | 0 POOR | + | ! style="background:brown; color:white" |3 |
| - | + | ! style="background:brown; color:white" |2 | |
| + | ! style="background:brown; color:white" |1 | ||
| + | ! style="background:brown; color:white" |0 | ||
| + | |- | ||
| + | |GOOD | ||
| + | |INDETERMINATE | ||
| + | |INDETERMINATE | ||
| + | |INDETERMINATE | ||
| + | |POOR | ||
| + | |- | ||
| + | |} | ||
KEGG Pathway(C01598) | KEGG Pathway(C01598) | ||
| - | Tryptophan metabolism | + | *Tryptophan metabolism |
| - | Neuroactive ligand-receptor interaction | + | *Neuroactive ligand-receptor interaction |
{| border="1;width:100%; height:200px;style=text-align:center" | {| border="1;width:100%; height:200px;style=text-align:center" | ||
| Line 40: | Line 55: | ||
|64112 | |64112 | ||
|2QWX | |2QWX | ||
| + | |Reference: Calamini B, Santarsiero BD, Boutin JA, Mesecar ADKinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2Biochem. J. v413, p.81-91 | ||
|- | |- | ||
|66545 | |66545 | ||
|2QX4 | |2QX4 | ||
| + | |Reference: Calamini B, Santarsiero BD, Boutin JA, Mesecar ADKinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2Biochem. J. v413, p.81-91 | ||
|- | |- | ||
|66546 | |66546 | ||
| Line 61: | Line 78: | ||
|117 | |117 | ||
|deg C | |deg C | ||
| - | |||
| | | | ||
|EXP | |EXP | ||
| Line 85: | Line 101: | ||
! style="background:brown; color:white" |Route | ! style="background:brown; color:white" |Route | ||
! style="background:brown; color:white" |Reported Dose (Normalized Dose) | ! style="background:brown; color:white" |Reported Dose (Normalized Dose) | ||
| - | |||
! style="background:brown; color:white" |Source | ! style="background:brown; color:white" |Source | ||
|- | |- | ||
| Line 105: | Line 120: | ||
|1250mg/kg (1250mg/kg) | |1250mg/kg (1250mg/kg) | ||
|Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed | |Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed | ||
| + | |- | ||
|mouse | |mouse | ||
|LD50 | |LD50 | ||
| Line 122: | Line 138: | ||
|356mg/kg (356mg/kg) | |356mg/kg (356mg/kg) | ||
|Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed | |Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed | ||
| + | |- | ||
|rat | |rat | ||
|LD50 | |LD50 | ||
Current revision
Pubchem(896)
Chembank(988)
A biogenic amine that is found in animals and plants. In mammals, melatonin is produced by the PINEAL GLAND. Its secretion increases in darkness and decreases during exposure to light. Melatonin is implicated in the regulation of SLEEP, mood, and REPRODUCTION. Melatonin is also an effective antioxidant.
Therapeutic Indications
- Neoplasms 1516565
Therapeutic Uses
- anti-neoplastic 1516565
NEXT BIO Database
Drug Type: Small Molecule; Approved
Pharmacology: Melatonin is a hormone normally produced in the pineal gland and released into the blood. The essential amino acid L-tryptophan is a precursor in the synthesis of melatonin. It helps regulate sleep-wake cycles or the circadian rhythm. Production of melatonin is stimulated by darkness and inhibited by light. High levels of melatonin induce sleep and so consumption of the drug can be used to combat insomnia and jet lag.
Mechanism of Action: Melatonin is a derivative of tryptophan. It binds to melatonin receptor type 1A, which then acts on adenylate cylcase and the inhibition of a cAMP signal transduction pathway. Melatonin not only inhibits adenylate cyclase, but it also activates phosphilpase C. This potentiates the release of arachidonate.
Indication: For the treatment of insomnia and jet lag Half Life: 35 to 50 minutes
NASID DATABASE Lipinski’s “Rule of Five” Prediction for a Compound’s ABSORPTION OR PERMEABILITY PROPERTIES
| 4 | 3 | 2 | 1 | 0 |
|---|---|---|---|---|
| GOOD | INDETERMINATE | INDETERMINATE | INDETERMINATE | POOR |
KEGG Pathway(C01598)
- Tryptophan metabolism
- Neuroactive ligand-receptor interaction
| MMDB ID | PDB ID | Reference |
|---|---|---|
| 64112 | 2QWX | Reference: Calamini B, Santarsiero BD, Boutin JA, Mesecar ADKinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2Biochem. J. v413, p.81-91 |
| 66545 | 2QX4 | Reference: Calamini B, Santarsiero BD, Boutin JA, Mesecar ADKinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2Biochem. J. v413, p.81-91 |
| 66546 | 2QX6 | Reference: Calamini B, Santarsiero BD, Boutin JA, Mesecar ADKinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2Biochem. J. v413, p.81-91 |
| Physical Property | Value | Units | Temp (deg C) | Source |
|---|---|---|---|---|
| Melting Point | 117 | deg C | EXP | |
| log P (octanol-water) | 1.650 | (none) | EST | |
| Atmospheric OH Rate Constant | 2.12E-10 | cm3/molecule-sec | 25 | EST |
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Source |
|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1375mg/kg (1375mg/kg) | Pharmaceutical Chemistry Journal Vol. 17, Pg. 559, 1983. |
| mouse | LD50 | intravenous | 180mg/kg (180mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02739. |
| mouse | LD50 | oral | 1250mg/kg (1250mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed |
| mouse | LD50 | subcutaneous | 1600mg/kg (1600mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed |
| rat | LD50 | intraperitoneal | 1131mg/kg (1131mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed |
| rat | LD50 | intravenous | 356mg/kg (356mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed |
| rat | LD50 | oral | 3200mg/kg (3200mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed |
| rat | LD50 | subcutaneous | 1600mg/kg (1600mg/kg) | Journal of Pharmacology and Experimental Therapeutics. Vol. 227, Pg. 587, 1983.Link to PubMed |
