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Journals / Kastamonu Üniversitesi Mühendislik ve Fen Bilimleri Dergisi / 2026 / Cilt: 8 Sayı: 1

Investigation of structure-activity relationships with molecular docking for some antiepileptic drugs and voltage-gated calcium (CaV) channels

Esra Nur Çakmak(KASTAMONU ÜNİVERSİTESİ)0000-0003-4033-5190
Mahmut Gür(KASTAMONU ÜNİVERSİTESİ)0000-0001-9942-6324
Bayram Kıran(KASTAMONU ÜNİVERSİTESİ)0000-0001-9796-6028
Pages
28–53
Publication Date
2022-06-27
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AI Summary & Key Takeaways

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⚡ TL;DR(Too Long; Didn't Read)

Other results are in descending order (in kcal/mol); Tiagabine (-7.4), Mesuximide (-7.3), Primidone (-7.1), Remacemide (-7.0), Topiramate (-6.9) Mephenytoin (-6.7), Lomotrigine and Ethotoin (-6.4), Locosamide and Zonisamide (-6.1) , Felbamate (-6.0), Levetiracetam and Gabapentin (-5.4), Esuximide (-5.1), Valproic Acid (-4.9), Trimethadione (-4.7), Vigabatrin (-4.4) determined as.

📌 3 Key Takeaways

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Objective & Hypothesis:In the study, the active drugs molecules used in the treatment of convulsive seizures occurring in epilepsy disease were used.
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Key Findings & Data:Voltage-gated calcium channels (CaV) act by providing the flow of Ca+ ions during the action potential that triggers seizure formation, and among the ten subtypes of voltage-gated calcium (CaV) channels, CaV3.1- CaV3.3, T-type or abnormal activities are associated with epilepsy, psychiatric form the associated low-voltage-activated subfamily.
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Conclusion & Impact:Other results are in descending order (in kcal/mol); Tiagabine (-7.4), Mesuximide (-7.3), Primidone (-7.1), Remacemide (-7.0), Topiramate (-6.9) Mephenytoin (-6.7), Lomotrigine and Ethotoin (-6.4), Locosamide and Zonisamide (-6.1) , Felbamate (-6.0), Levetiracetam and Gabapentin (-5.4), Esuximide (-5.1), Valproic Acid (-4.9), Trimethadione (-4.7), Vigabatrin (-4.4) determined as.
🔬Design:Araştırma Makalesi
📍Scope:Comprehensive Sample
⚙️Variables:Calcium Channels · Epilepsy · Moleculer Docking

Abstract

In the study, the active drugs molecules used in the treatment of convulsive seizures occurring in epilepsy disease were used. These molecules; Vigabatrin, Lokosamidin, Zonisamide, Oxcarbazepine, Levetiracetam, Tiagabin, Topiramate, Lamotrigine, Gabapentin, Felbamate, Ethosuximide, Valproic Acid, Mesuximide, Ethotoin, Primidone, Trimethadion, Phenytoin, Remasemide, Mephenytoin. These molecules have been selected considering the physiopathological mechanisms of action of epilepsy. Since the selected molecules are used as a potential antiepileptic agent, they were deemed suitable for molecular insertion studies. In addition, voltage-gated calcium channels, which play an important role in epilepsy, are emphasized. Voltage-gated calcium channels (CaV) act by providing the flow of Ca+ ions during the action potential that triggers seizure formation, and among the ten subtypes of voltage-gated calcium (CaV) channels, CaV3.1- CaV3.3, T-type or abnormal activities are associated with epilepsy, psychiatric form the associated low-voltage-activated subfamily. For this reason, the PDB ID: 6KZP receptor, which acts as an antagonist according to its activity on the channel in the formation of epileptic seizures, was chosen for the molecular insertion study. As a result of molecular placement studies; Oxcarbazepine and Phenytoin gave the best binding affinity for 6KZP with a value of -7.5 kcal/mol. Other results are in descending order (in kcal/mol); Tiagabine (-7.4), Mesuximide (-7.3), Primidone (-7.1), Remacemide (-7.0), Topiramate (-6.9) Mephenytoin (-6.7), Lomotrigine and Ethotoin (-6.4), Locosamide and Zonisamide (-6.1) , Felbamate (-6.0), Levetiracetam and Gabapentin (-5.4), Esuximide (-5.1), Valproic Acid (-4.9), Trimethadione (-4.7), Vigabatrin (-4.4) determined as.

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Cite This Article

Çakmak, E. N., Gür, M., Kıran, B. (2022). Investigation of structure-activity relationships with molecular docking for some antiepileptic drugs and voltage-gated calcium (CaV) channels. Kastamonu Üniversitesi Mühendislik ve Fen Bilimleri Dergisi, Cilt: 8 Sayı: 1, 28–53. https://doi.org/10.55385/kastamonujes.1094129

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