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Literature summary for 1.5.1.33 extracted from

  • Herrera-Acevedo, C.; Flores-Gaspar, A.; Scotti, L.; Mendonca-Junior, F.J.B.; Scotti, M.T.; Coy-Barrera, E.
    Identification of kaurane-type diterpenes as inhibitors of Leishmania pteridine reductase I (2021), Molecules, 26, 0000 .
    View publication on PubMedView publication on EuropePMC
Search for more literature for 1.5.1.33

Inhibitors

Inhibitors Comment Organism Structure
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania amazonensis
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania braziliensis
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania major
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,10alpha,13alpha-kaura-9(11),16-dien-18-oate
-
 Leishmania panamensis
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania amazonensis
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania braziliensis
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania major
(1R,4S,6R)-4-hydroxy-3-methyl-6-(propan-2-yl)cyclohex-2-en-1-yl 5beta,8alpha,9beta,10alpha,13alpha-kaur-16-en-18-oate
-
 Leishmania panamensis
3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania amazonensis
3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania braziliensis
3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania major
3alpha-cinnamoyloxy-9beta-hydroxy-ent-kaur-16-en-19-oic acid
-
 Leishmania panamensis
3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania amazonensis
3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania braziliensis
3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania major
3alpha-cinnamoyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania panamensis
3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania amazonensis
3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania braziliensis
3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania major
3alpha-p-coumaroyloxy-9beta-hydroxy-entkaur-16-en-19-oic acid
-
 Leishmania panamensis
3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania amazonensis
3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania braziliensis
3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania major
3alpha-p-coumaroyloxy-ent-kaur-16-en-19-oic acid
-
 Leishmania panamensis
fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania amazonensis
fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania braziliensis
fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania major
fischericin F fischericin F is extracted from Ligularia fischeri. Fischericin F has ferulic acid as the main feature, bound to the ent-kaurane skeleton through an ester bond at C14 Leishmania panamensis
methotrexate
-
 Leishmania amazonensis
methotrexate
-
 Leishmania braziliensis
methotrexate
-
 Leishmania major
methotrexate
-
 Leishmania panamensis
additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania amazonensis
additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania braziliensis
additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania major
additional information an in-house database of 360 kauranes (tetracyclic diterpenes) is generated, and a combined ligand- and structure-based virtual screening (VS) approach is performed to select potential inhibitors of Leishmania major (Lm) pteridine reductase I (PTR1). The best-ranked kauranes are employed to verify the validity of the VS approach through LmPTR1 enzyme inhibition assay, molecular dynamics and docking calculations and simulations. Inhibitor synthesis and structure-activity relationship, enzyme-inhibitor interaction analysis using LmPTR1 crystal structure (PDB ID 1E7W) in complex with its respective inhibitor, methotrexate (PDB ID MTX), overview Leishmania panamensis

Natural Substrates/ Products (Substrates)

Natural Substrates Organism Comment (Nat. Sub.) Natural Products Comment (Nat. Pro.) Rev. Reac.
7,8-dihydrobiopterin + NADPH + H+ Leishmania major best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
7,8-dihydrobiopterin + NADPH + H+ Leishmania amazonensis best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
7,8-dihydrobiopterin + NADPH + H+ Leishmania braziliensis best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
7,8-dihydrobiopterin + NADPH + H+ Leishmania panamensis best substrate 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?

Organism

Organism UniProt Comment Textmining
Leishmania amazonensis O09352
-
-
Leishmania braziliensis A4HCP1
-
-
Leishmania major Q01782
-
-
Leishmania panamensis A0A088SA10
-
-

Substrates and Products (Substrate)

Substrates Comment Substrates Organism Products Comment (Products) Rev. Reac.
7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania major 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania amazonensis 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania braziliensis 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
7,8-dihydrobiopterin + NADPH + H+ best substrate Leishmania panamensis 5,6,7,8-tetrahydrobiopterin + NADP+
-
 ?
additional information 7,8-dihydro-L-biopterin and pyrimethamine (PMA) interact with enzyme residues S112, Y194, L226, and S227, molecular dynamics and docking study, overview Leishmania major ?
-
-

Synonyms

Synonyms Comment Organism
LaPTR1
-
 Leishmania amazonensis
LbPTR1
-
 Leishmania braziliensis
LmPTR1
-
 Leishmania major
LpPTR1
-
 Leishmania panamensis
pteridine reductase I
-
 Leishmania major
pteridine reductase I
-
 Leishmania amazonensis
pteridine reductase I
-
 Leishmania braziliensis
pteridine reductase I
-
 Leishmania panamensis
PTR1
-
 Leishmania major
PTR1
-
 Leishmania amazonensis
PTR1
-
 Leishmania braziliensis
PTR1
-
 Leishmania panamensis

Cofactor

Cofactor Comment Organism Structure
NADPH
-
 Leishmania major
NADPH
-
 Leishmania amazonensis
NADPH
-
 Leishmania braziliensis
NADPH
-
 Leishmania panamensis

General Information

General Information Comment Organism
additional information hybrid models of LaPTR1 Leishmania amazonensis
additional information hybrid models of LbPTR1 Leishmania braziliensis
additional information hybrid models of LpPTR1 Leishmania panamensis