Pharmacophore model for antiepileptic drugs acting on sodium channels
Fifteen antiepileptic drugs (AED), active against the maximal electroshock seizure test and able to block the neuronal voltage-dependent sodium channel, have been studied by means of a similarity analysis. Structural and electronic, quantum chemically derived characteristics are compared. Rigid anal...
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_16102940_v7_n7_p231_Tasso |
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todo:paper_16102940_v7_n7_p231_Tasso2023-10-03T16:27:55Z Pharmacophore model for antiepileptic drugs acting on sodium channels Tasso, S.M. Bruno-Blanch, L.E. Estiú, G.L. Antiepileptic Pharmacophore Quantum chemical molecular design Rational drug design Sodium channel anticonvulsive agent carbamazepine dezinamide ethosuximide felbamate gabapentin lamotrigine oxcarbazepine phenytoin ralitoline remacemide rufinamide sodium channel sodium channel blocking agent topiramate valproic acid vinpocetine zonisamide anticonvulsant activity article chemical interaction computer model conformation controlled study drug mechanism drug potency drug structure electric shock nerve block pharmacophore priority journal quantitative structure activity relation quantum chemistry seizure Fifteen antiepileptic drugs (AED), active against the maximal electroshock seizure test and able to block the neuronal voltage-dependent sodium channel, have been studied by means of a similarity analysis. Structural and electronic, quantum chemically derived characteristics are compared. Rigid analogs are included, because of the flexibility of some structures, in order to discern the conformational requirements associated with these ligands in the moment of the interaction. An inactive compound (ethosuximide) helps in the definition of the structural factors that are important for the activity. We propose a pharmacophore model that, giving an interpretation of the biological activity, allows the design of new AED with a well-defined mechanism of interaction. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_16102940_v7_n7_p231_Tasso |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Antiepileptic Pharmacophore Quantum chemical molecular design Rational drug design Sodium channel anticonvulsive agent carbamazepine dezinamide ethosuximide felbamate gabapentin lamotrigine oxcarbazepine phenytoin ralitoline remacemide rufinamide sodium channel sodium channel blocking agent topiramate valproic acid vinpocetine zonisamide anticonvulsant activity article chemical interaction computer model conformation controlled study drug mechanism drug potency drug structure electric shock nerve block pharmacophore priority journal quantitative structure activity relation quantum chemistry seizure |
| spellingShingle |
Antiepileptic Pharmacophore Quantum chemical molecular design Rational drug design Sodium channel anticonvulsive agent carbamazepine dezinamide ethosuximide felbamate gabapentin lamotrigine oxcarbazepine phenytoin ralitoline remacemide rufinamide sodium channel sodium channel blocking agent topiramate valproic acid vinpocetine zonisamide anticonvulsant activity article chemical interaction computer model conformation controlled study drug mechanism drug potency drug structure electric shock nerve block pharmacophore priority journal quantitative structure activity relation quantum chemistry seizure Tasso, S.M. Bruno-Blanch, L.E. Estiú, G.L. Pharmacophore model for antiepileptic drugs acting on sodium channels |
| topic_facet |
Antiepileptic Pharmacophore Quantum chemical molecular design Rational drug design Sodium channel anticonvulsive agent carbamazepine dezinamide ethosuximide felbamate gabapentin lamotrigine oxcarbazepine phenytoin ralitoline remacemide rufinamide sodium channel sodium channel blocking agent topiramate valproic acid vinpocetine zonisamide anticonvulsant activity article chemical interaction computer model conformation controlled study drug mechanism drug potency drug structure electric shock nerve block pharmacophore priority journal quantitative structure activity relation quantum chemistry seizure |
| description |
Fifteen antiepileptic drugs (AED), active against the maximal electroshock seizure test and able to block the neuronal voltage-dependent sodium channel, have been studied by means of a similarity analysis. Structural and electronic, quantum chemically derived characteristics are compared. Rigid analogs are included, because of the flexibility of some structures, in order to discern the conformational requirements associated with these ligands in the moment of the interaction. An inactive compound (ethosuximide) helps in the definition of the structural factors that are important for the activity. We propose a pharmacophore model that, giving an interpretation of the biological activity, allows the design of new AED with a well-defined mechanism of interaction. |
| format |
JOUR |
| author |
Tasso, S.M. Bruno-Blanch, L.E. Estiú, G.L. |
| author_facet |
Tasso, S.M. Bruno-Blanch, L.E. Estiú, G.L. |
| author_sort |
Tasso, S.M. |
| title |
Pharmacophore model for antiepileptic drugs acting on sodium channels |
| title_short |
Pharmacophore model for antiepileptic drugs acting on sodium channels |
| title_full |
Pharmacophore model for antiepileptic drugs acting on sodium channels |
| title_fullStr |
Pharmacophore model for antiepileptic drugs acting on sodium channels |
| title_full_unstemmed |
Pharmacophore model for antiepileptic drugs acting on sodium channels |
| title_sort |
pharmacophore model for antiepileptic drugs acting on sodium channels |
| url |
http://hdl.handle.net/20.500.12110/paper_16102940_v7_n7_p231_Tasso |
| work_keys_str_mv |
AT tassosm pharmacophoremodelforantiepilepticdrugsactingonsodiumchannels AT brunoblanchle pharmacophoremodelforantiepilepticdrugsactingonsodiumchannels AT estiugl pharmacophoremodelforantiepilepticdrugsactingonsodiumchannels |
| _version_ |
1807319324633858048 |