Application US20190050525 AI Biotech/Diagnostics: Cardio

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Application US20190050525

Published 2019-02-14

Rieske-type Oxygenase/reductase Targeted Drugs For Diagnostic And Treatment Of Diseases

Embodiments of a method and/or system can include administering, to a patient with one or more conditions associated with at least one of TMA, TMAO, and/or derivatives thereof, a therapeutically effective amount of a compound for affecting inhibiting one or more CutC enzymes and/or CntA enzymes associated with microorganisms from at least one taxon from a set of microorganism taxa.

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3 Independent Claims

1. A method for treating a patient with a condition associated with at least one of trimethylamine (TMA), trimethylamine N-oxide (TMAO), and derivatives thereof, the method comprising: administering, to the patient with the condition, a therapeutically effective amount of a compound for inhibiting choline trimethylamine-lyase (CutC) enzymes of microorganisms from at least one of Firmicutes (phylum) and Proteobacteria (phylum), wherein the compound comprises at least one of: 2-Ethyl-1-butanol; (2R)-3,3-Dimethyl-1,2-butanediol; (2S)-3,3-Dimethyl-1,2-butanediol; (2S)-4-Methyl-2-pentanol; (2S)-3-Methyl-2-butanol; (2R)-4-Methyl-2-pentanol; (2R)-3-Methyl-2-butanol; (2S)-2-Pentanol; (2S)-2-Methyl-1,4-butanediol; 2-Methyl-2,4-butanediol; Trimethylolpropane; 3-(4-Methoxyphenyl)propanal; 1-(3-Pyridinyl)-2-propanamine; 2-[(2R)-2-Butanyl]phenol; 4-Propylbenzoic acid; (2S)-1-(Benzyloxy)-2-propanol; Methyl 3-(4-hydroxyphenyl)propanoate; α-Methylphenylalanine; 2,2-Dimethyl-1-phenyl-1-propanol; Methyl (2R)-hydroxy(phenyl)acetate; (2S)-2-Phenylpyrrolidinium; 4-Methyl-3-phenyl-1,2-oxazol-5-amine; 4,4′-Biphenyldiamine; 4′-Methyl-2-biphenylcarbonitrile; 4-Biphenylol; 2-[3-(4-Methylphenyl)-1,2-oxazol-5-yl]ethanol; 4-Biphenylcarboxamide; 4-Ethynylbiphenyl; 5-(4-Methylphenyl)-1H-1,2,4-triazol-3-amine; 5-(4-Methylphenyl)-1H-pyrazol-3-amine; 4-Hydroxycatechol; 3-Phenyl-1H-pyrazole-5-carbohydrazide; 4-Methyl-1,3-benzenediol; N-(2-Hydroxyethyl)-1,3-propanediaminium; 3-Methoxy-3-methylbutanol; 4-Pyridinylmethanaminium; N-Methyl-3-pyridinamine; 2-Methoxypyridine; 5-Methyl-3-pyridinamine; 1-(4-Methyl-3-pyridinyl)methanamine; Mesitylene; (E)-Benzaldoxime’ (3R)-2,2,4-Trimethyl-1,3-pentanediol; (1R,4R)-2-Azabicyclo[2.2.1]hept-2-ylacetic acid; 3-ACETYLPHENOL; 3-Hydroxybenzoicacid; 1H-Indol-7-ylmethanol; 3-Vinylaniline; (3s,5s,7s)-1-Isocyanatoadamantane; (1R,2S,5R)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one; (−)-(3-Pinene; 2H-Isoindole-1,3-diamine; (3s,5s,7s)-1-Adamantanol; (3-Aminobicyclo[2.2.1]hept-2-yl)methanol; 3-(Hydrazinomethyl)phenol; (1S,2R)-2-Carbamoylcyclohexanaminium; (1S,4R)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one; (1R,4S)-1,3,3-Trimethylbicyclo[2.2.1]heptan-2-one; Methyl 4-methyl-4-piperidinecarboxylate; Methyl heptanoate; 3-Methylpyridazine; 4,5-Dimethyl-1,2-oxazol-3-amine; 2-(2-Hydroxyethoxy)phenol; 2-Hydroxy-N-(3-pyridinylmethyl)ethanaminium; 3-Phenyl-1-propanol; (2R)-6-Methyl-2-heptanol; 2-Phenoxyacetohydrazide; N-Hydroxyoctanamid; Cyclobutanecarbohydrazide; Phenylhydrazine; (1S,4R)-2-Azabicyclo[2.2.1]hept-5-en-3-one; salicylamide; Adamantane; 3-Azabicyclo[3.3.1]nonane; N-Hydroxy-2-methylbenzenecarboximidamide; (−)-camphene; (1S,2S,4S)-Bicyclo[2.2.1]hept-5-en-2-ylmethanol; Dicyclopentadiene; (8-anti)-3-Azabicyclo[3.2.1]octan-8-ol; (1R,2S,6R,7S)-Tricyclo[5.2.1.02,6]deca-3,8-diene; pharmaceutically acceptable forms thereof; and salts thereof.
9. A method for treating a patient with a condition associated with at least one of trimethylamine (TMA), trimethylamine N-oxide (TMAO), and derivatives thereof, the method comprising: administering, to the patient with the condition, a therapeutically effective amount of a compound for inhibiting Rieske-type oxygenase (CntA) enzymes of microorganisms from at least one of Firmicutes (phylum) and Proteobacteria (phylum), wherein the compound comprises at least one of: N-Methylglutamic acid; 4-(1-Pyrrolidinyl)butanoic acid; 4-Methyl-4-piperidinecarboxylic acid; Isonipecotic acid; N-propylbenzene; N-Ethyl-2-pyridinamine; (4R)-4-Amino-1-propyl-2-pyrrolidinone; 2,5-Diaminotoluene; Ethyl phenyl ether; Phenylcyanate; 1-(2-Cyclopenten-1-yl)acetone; 2-Amino-3-methylpyridinium; E-pyridine-3-aldoxime; N-Cyclohexylformamide; 2-Methyl-2-hexenoic acid; 4-Heptanaminium; 3,4-Anhydro-3-carboxy-2-deoxy-L-threo-pentaric acid; 2,2′-[(2-Hydroxyethyl)imino]diacetic acid; 1H-Tetrazol-5-ylacetic acid; Diacetylacetone; (2S)-2-Acetoxypropanoic acid; 4,4′-Biphthalic anhydride; Bis(1H-benzotriazol-1-yl)methanone; 2-Anthraquinonesulfonic acid; 3-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)benzonitrile; 2-phenylquinazolin-4-ol; 4-Amino-2-(1,3-benzothiazol-2-yl)phenol; 4-Phenyl-1(2H)-phthalazinone; 5-(1,3-Benzodioxol-5-yl)-2-methyl-3-furoic acid; (5R)-5-(2-Naphthyl)dihydro-2(3H)-furanone; 3-[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]propanoic acid; 9-ETHYNYLPHENANTHRENE; PHA-767491; 3-Amino-2-methylphenol; 5-(4-Methylphenyl)-2-furoic acid; 8-Methyl-4H-thieno[3,2-c]chromene-2-carboxylic acid; resorcinol monobenzoate; 3-Methoxy-4-biphenylcarbaldehyde; (7-Amino-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid; 2,3-Dihydro-1H-inden-5-yl(oxo)acetic acid; 3-(2-Pyridyl)aniline; 4-(3-Methyl-1H-1,2,4-triazol-5-yl)aniline; Benzidine; (DL)-3-O-Methyldopa; Methyl (2E)-3-(2-amino-5-methyl-3-pyridinyl)acrylate; (5-Methylfuro[2,3-b]pyridin-2-yl)methanol; (2R)-2,3-Dihydro-1,4-benzodioxin-2-ylmethanaminium; R-phenylethyl propionate; i-propyl benzoate; 4-Acetotoluide; (1S)-1-(2,5-Dimethylphenyl)ethanaminium; (1R)-2-Methyl-2,5-cyclohexadiene-1-carboxylic acid; (2,2-Dimethoxyethyl)benzene; pharmaceutically acceptable forms thereof; and salts thereof.
20. A method for identifying at least one compound for treating a patient with a condition associated with at least one of trimethylamine (TMA), trimethylamine N-oxide (TMAO), and derivatives thereof, the method comprising: determining a representative sequence of an enzyme associated with the at least one of TMA, TMAO, and derivatives thereof, wherein the representative sequence is representative of a set of sequences of the enzyme for at least one taxon from a set of microorganism taxa; generating a protein structure model of the enzyme based on the representative sequence of the enzyme; determining a control binding parameter to the enzyme based on a control docking simulation with the protein structure model and a control molecule; determining a set of compound binding parameters to the enzyme based on a set of compound docking simulations with the protein structure model and a library of compounds; and identifying the at least one compound, from the library of compounds, for treating the patient with the condition associated with the at least one of TMA, TMAO, and derivatives thereof, based on a comparison between the control binding parameter and the set of compound binding parameters.