Voltage-Gated Sodium Channel Blockers Library from OTAVAReport as inadecuate




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1 CE - Computer Engineering - Delft University of Technology

Abstract : Voltage-gated sodium channels are a class of large integral membrane proteins, composed of a highly processed α subunit and one or several smaller β subunits. The α-subunit forms ion-conducting aqueous pore whereas auxiliary β subunits modify the kinetics and voltage-dependence of channel gating. Voltage-gated ion channels are implicated in the regulation of synaptic transmission, muscle contraction and hormone secretion in response to membrane depolarization. It was demonstrated that dysfunction of voltage-gated sodium channels led to the development of a wide range of human pathologies such as inherited epilepsy, migraine, periodic paralysis, cardiac arrhythmia, chronic pain syndromes and others. Therefore, the inhibition of voltage-gated sodium channels could be an effective strategy to prevent the development of these diseases. OTAVA Ltd. offers new Voltage-gated sodium channel blockers library containing 1630 compounds. The library was designed as a special screening collection comprising compounds with predicted sodium channels blocking activity and selectivity. The compounds have been selected by pharmacophore screening of OTAVA Drug-like Green Collection toward three ligand-based pharmacophore models. The models were generated based on the known sodium channel blockers divided into three groups according to their structural features. This library comprises drug-like compounds only and provides an excellent basis for drug discovery.

Keywords : voltage-gated sodium channels membrane proteins inhibitors voltage-gated sodium channel blockers ligand-based pharmacophore models





Author: Andriy Petrenko -

Source: https://hal.archives-ouvertes.fr/



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