Research Article
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Year 2022, Volume: 8 Issue: 1, 28 - 53, 27.06.2022
https://doi.org/10.55385/kastamonujes.1094129

Abstract

References

  • Adams, R.D., Victor, M. and Ropper, A.H., (2001). Epilepsy and Other Seizure Disorder. Principles of Neurology, Seventh ed, New York: McGrawHill; 331-365.
  • Fisher, R.S., Boas, W.V.E., Blume, W., Elger, C., Genton, P., Lee, P. and Engel, J., (2005). Epileptic Seizures and Epilepsy: Definitions Proposed By The International League Against Epilepsy (ILAE) And The International Bureau For Epilepsy (IBE). Epilepsia, 46; 470-472.
  • Scharfman, H.E., (2007). The Neurobiology of Epilepsy. Current Neurology and Neuroscience Reports,7(4);348-54.
  • Yılmaz, M., (2008). Ratlarda Pentilentetrazol Ile Oluşturulan Epileptik Nöbet Modelinde Topiramatın Beyin Kalsiyum, Ca+2atpaz Ve NMDA Reseptörleri Üzerine Etkileri. Uzmanlık tezi, Süleyman Demirel Üniversitesi Tıp Fakültesi Nöroloji Anabilim Dalı, Isparta.
  • Sarı, S., (2018). (Arilalkil)Azol Yapısında Yeni Oksim Ester Türevleri Üzerinde Çalışmalar: Sentez, Biyolojik Aktivite Ve Moleküler Modlleme. Doktora Tezi, Hacettepe Üniversitesi Sağlık Bilimleri Enstitüsü, Ankara.
  • Kandel, E.R., Schwartz, J.H. and Jessell, T.M., (2000). Principles of Neural Science. 4th ed. New York: McGraw-hill.
  • Fattore, C. and Perucca, E., (2011). Novel Medications for Epilepsy. Drugs, 71; 2151– 2178.
  • Loscher, W., (2011). Critical Review of Current Animal Modls of Seizures And Epilepsy Used In The Discovery And Development Of New Antiepileptic Drugs. Seizure. 20; 359–368.
  • Edafiogho, I.O., Ananthalakshmi, K.V. and Kombian, S.B., (2006). Anticonvulsant Evaluation and Mechanism of Action of Benzylamino Enaminones. Bioorganic & Medicinal Chemistry, 14:5266-72.
  • Malik, S., Bahare, R.S. and Khan, S.A., (2013). Design, Synthesis and Anticonvulsant Evaluation of N-(Benzo[D]Thiazol-2-Ylcarbamoyl)-2- Methyl-4-Oxoquinazoline-3(4H)- Carbothioamide Derivatives: A Hybrid Pharmacophore Approach. European Journal of Medicinal Chemistry, 67:1-13.
  • Christian, E. and Schmidt, D., (2008). Modern Management of Epilepsy: A Practical Approach. Epilepsy & Behavior, 12(4):501-539.
  • Duncan, J.S., Sander, J.W., Sisodiya, S.M. and Walker, M.C., (2006). Adult Epilepsy. Lancet Neurology, 367:1087-1100.
  • Onat, F. and Eşkazan, E., (2008). Bora İ, Yeni SN, Gürses C (editörler). Epilepsi. İstanbul: Nobel Matbaacılık, s595– 607.
  • Bechi, E., (2004). Efficacy and Tolerability of The New Antiepileptic Drugs: Comparison Of Two Recent Guidelines. Lancet Neurology, 3:618-621.
  • Crumrine, P.K., (2002). Antiepileptic Drug Selection in Pediatric Epilepsy. Journal of Child Neurology, 17 Suppl 2:2S-S8.
  • Chen, Y., Parker, W.D. and Wang, K., (2014). The Role of T-Type Calcium Channel Genes in Absence Seizures, Frontiers in Neurology, 5:45.
  • Hacımüftüoğlu, A., (2007). Nörotoksisite Ve Glutamat İlişkisi. Trabzon Sunumu, Atatürk Üniversitesi, Famokoloji, Ankara. s(38).
  • Piplani, S., Saini, V., Niraj, R. R. K., Pushp, A. and Kumar, A., (2016). Homology modelling and molecular docking studies of human placental cadherin protein for its role in teratogenic effects of anti-epileptic drugs. Computational Biology and Chemistry, 60, 1–8. doi:10.1016/j.compbiolchem.2015.11.003
  • Kundaikar, H. S., Sancheti, J. S., Jain, P. D., Degani, M, S. and Sathaye, S., (2015). Docking studies and pharmacological evaluation of antiepileptic activity of phytoconstituents. Medicinal Chemistry Research, 24(8), 3296–3304. doi:10.1007/s00044-015-1377-x
  • Available: https://pubchem.ncbi.nlm.nih.gov/, Accessed on; Feb.02,2020
  • Available: https://www.rcsb.org/search, Accessed on; Feb.02,2020
  • Dassault Systèmes BIOVIA, Discovery Studio Modlleme Ortamı, Sürüm 2017, San Diego: Dassault Systèmes, 2016.

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

Year 2022, Volume: 8 Issue: 1, 28 - 53, 27.06.2022
https://doi.org/10.55385/kastamonujes.1094129

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.

References

  • Adams, R.D., Victor, M. and Ropper, A.H., (2001). Epilepsy and Other Seizure Disorder. Principles of Neurology, Seventh ed, New York: McGrawHill; 331-365.
  • Fisher, R.S., Boas, W.V.E., Blume, W., Elger, C., Genton, P., Lee, P. and Engel, J., (2005). Epileptic Seizures and Epilepsy: Definitions Proposed By The International League Against Epilepsy (ILAE) And The International Bureau For Epilepsy (IBE). Epilepsia, 46; 470-472.
  • Scharfman, H.E., (2007). The Neurobiology of Epilepsy. Current Neurology and Neuroscience Reports,7(4);348-54.
  • Yılmaz, M., (2008). Ratlarda Pentilentetrazol Ile Oluşturulan Epileptik Nöbet Modelinde Topiramatın Beyin Kalsiyum, Ca+2atpaz Ve NMDA Reseptörleri Üzerine Etkileri. Uzmanlık tezi, Süleyman Demirel Üniversitesi Tıp Fakültesi Nöroloji Anabilim Dalı, Isparta.
  • Sarı, S., (2018). (Arilalkil)Azol Yapısında Yeni Oksim Ester Türevleri Üzerinde Çalışmalar: Sentez, Biyolojik Aktivite Ve Moleküler Modlleme. Doktora Tezi, Hacettepe Üniversitesi Sağlık Bilimleri Enstitüsü, Ankara.
  • Kandel, E.R., Schwartz, J.H. and Jessell, T.M., (2000). Principles of Neural Science. 4th ed. New York: McGraw-hill.
  • Fattore, C. and Perucca, E., (2011). Novel Medications for Epilepsy. Drugs, 71; 2151– 2178.
  • Loscher, W., (2011). Critical Review of Current Animal Modls of Seizures And Epilepsy Used In The Discovery And Development Of New Antiepileptic Drugs. Seizure. 20; 359–368.
  • Edafiogho, I.O., Ananthalakshmi, K.V. and Kombian, S.B., (2006). Anticonvulsant Evaluation and Mechanism of Action of Benzylamino Enaminones. Bioorganic & Medicinal Chemistry, 14:5266-72.
  • Malik, S., Bahare, R.S. and Khan, S.A., (2013). Design, Synthesis and Anticonvulsant Evaluation of N-(Benzo[D]Thiazol-2-Ylcarbamoyl)-2- Methyl-4-Oxoquinazoline-3(4H)- Carbothioamide Derivatives: A Hybrid Pharmacophore Approach. European Journal of Medicinal Chemistry, 67:1-13.
  • Christian, E. and Schmidt, D., (2008). Modern Management of Epilepsy: A Practical Approach. Epilepsy & Behavior, 12(4):501-539.
  • Duncan, J.S., Sander, J.W., Sisodiya, S.M. and Walker, M.C., (2006). Adult Epilepsy. Lancet Neurology, 367:1087-1100.
  • Onat, F. and Eşkazan, E., (2008). Bora İ, Yeni SN, Gürses C (editörler). Epilepsi. İstanbul: Nobel Matbaacılık, s595– 607.
  • Bechi, E., (2004). Efficacy and Tolerability of The New Antiepileptic Drugs: Comparison Of Two Recent Guidelines. Lancet Neurology, 3:618-621.
  • Crumrine, P.K., (2002). Antiepileptic Drug Selection in Pediatric Epilepsy. Journal of Child Neurology, 17 Suppl 2:2S-S8.
  • Chen, Y., Parker, W.D. and Wang, K., (2014). The Role of T-Type Calcium Channel Genes in Absence Seizures, Frontiers in Neurology, 5:45.
  • Hacımüftüoğlu, A., (2007). Nörotoksisite Ve Glutamat İlişkisi. Trabzon Sunumu, Atatürk Üniversitesi, Famokoloji, Ankara. s(38).
  • Piplani, S., Saini, V., Niraj, R. R. K., Pushp, A. and Kumar, A., (2016). Homology modelling and molecular docking studies of human placental cadherin protein for its role in teratogenic effects of anti-epileptic drugs. Computational Biology and Chemistry, 60, 1–8. doi:10.1016/j.compbiolchem.2015.11.003
  • Kundaikar, H. S., Sancheti, J. S., Jain, P. D., Degani, M, S. and Sathaye, S., (2015). Docking studies and pharmacological evaluation of antiepileptic activity of phytoconstituents. Medicinal Chemistry Research, 24(8), 3296–3304. doi:10.1007/s00044-015-1377-x
  • Available: https://pubchem.ncbi.nlm.nih.gov/, Accessed on; Feb.02,2020
  • Available: https://www.rcsb.org/search, Accessed on; Feb.02,2020
  • Dassault Systèmes BIOVIA, Discovery Studio Modlleme Ortamı, Sürüm 2017, San Diego: Dassault Systèmes, 2016.
There are 22 citations in total.

Details

Primary Language English
Subjects Engineering
Journal Section Research Articles
Authors

Esra Nur Çakmak 0000-0003-4033-5190

Mahmut Gür 0000-0001-9942-6324

Bayram Kıran 0000-0001-9796-6028

Publication Date June 27, 2022
Submission Date March 27, 2022
Published in Issue Year 2022 Volume: 8 Issue: 1

Cite

APA 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 University Journal of Engineering and Sciences, 8(1), 28-53. https://doi.org/10.55385/kastamonujes.1094129
AMA Çakmak EN, Gür M, Kıran B. Investigation of structure-activity relationships with molecular docking for some antiepileptic drugs and voltage-gated calcium (CaV) channels. KUJES. June 2022;8(1):28-53. doi:10.55385/kastamonujes.1094129
Chicago Çakmak, Esra Nur, Mahmut Gür, and Bayram Kıran. “Investigation of Structure-Activity Relationships With Molecular Docking for Some Antiepileptic Drugs and Voltage-Gated Calcium (CaV) Channels”. Kastamonu University Journal of Engineering and Sciences 8, no. 1 (June 2022): 28-53. https://doi.org/10.55385/kastamonujes.1094129.
EndNote Çakmak EN, Gür M, Kıran B (June 1, 2022) Investigation of structure-activity relationships with molecular docking for some antiepileptic drugs and voltage-gated calcium (CaV) channels. Kastamonu University Journal of Engineering and Sciences 8 1 28–53.
IEEE E. N. Çakmak, M. Gür, and B. Kıran, “Investigation of structure-activity relationships with molecular docking for some antiepileptic drugs and voltage-gated calcium (CaV) channels”, KUJES, vol. 8, no. 1, pp. 28–53, 2022, doi: 10.55385/kastamonujes.1094129.
ISNAD Çakmak, Esra Nur et al. “Investigation of Structure-Activity Relationships With Molecular Docking for Some Antiepileptic Drugs and Voltage-Gated Calcium (CaV) Channels”. Kastamonu University Journal of Engineering and Sciences 8/1 (June 2022), 28-53. https://doi.org/10.55385/kastamonujes.1094129.
JAMA Çakmak EN, Gür M, Kıran B. Investigation of structure-activity relationships with molecular docking for some antiepileptic drugs and voltage-gated calcium (CaV) channels. KUJES. 2022;8:28–53.
MLA Çakmak, Esra Nur et al. “Investigation of Structure-Activity Relationships With Molecular Docking for Some Antiepileptic Drugs and Voltage-Gated Calcium (CaV) Channels”. Kastamonu University Journal of Engineering and Sciences, vol. 8, no. 1, 2022, pp. 28-53, doi:10.55385/kastamonujes.1094129.
Vancouver Çakmak EN, Gür M, Kıran B. Investigation of structure-activity relationships with molecular docking for some antiepileptic drugs and voltage-gated calcium (CaV) channels. KUJES. 2022;8(1):28-53.

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