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Molecular docking analysis of marine compounds with voltage gated calcium channel for potential anti-epileptic molecules



Deepak Sheokand1, Annu Grewal1, Pawan Kumar1, Raveena Chauhan1, Vandana Saini1 & Ajit Kumar1,*



Toxicology and Computational Biology Group, Centre for Bioinformatics, Maharshi Dayanand University, Rohtak, Haryana, India, 124001; *Corresponding author



Deepak Sheokand - E-mail: deepak.rs.bioinfo@mdurohtak.ac.in & dpk.sheo@gmail.com

Annu Grewal - E-mail: annu.rs.bioinfo@mdurohtak.ac.in & agrewal113@gmail.com

Pawan Kumar - E-mail: pawan.rs.bioinfo@mdurohtak.ac.in & patriotpawan@gmail.com

Raveena Chauhan - E-mail: raveenachauhan.rs.bioinfo@mdurohtak.ac.in & raveenaschauhan@gmail.com Vandana Saini - E-mail: vandana.rs.bioinfo@mdurohtak.ac.in & vandanas64@gmail.com

Ajit Kumar - E-mail: akumar.cbt.mdu@gmail.com & ajitkumar.cbinfo@mdurohtak.ac.in


Article Type

Research Article



Received March 1, 2024; Revised March 31, 2024; Accepted March 31, 2024, Published March 31, 2024



Epileptic seizures are directly linked with an anomalous influx of extracellular calcium or sodium anions through voltage-gated channels disturb the chemical and electrical gradients, resulting in seizures or jerking moments. Voltage-gated calcium channel (VGCC) subunit α2δ-1 is the binding site for gabapentinoids used to treat epilepsy and neuropathic pain. However, this class of drugs showed severe side effects associated with CNS and respiratory depression. Hence, we screened a total of 2583 phytochemicals from the Comprehensive Marine Natural Products Database for their drug likeliness and pharmacokinetics (ADME/T) properties. The selected phytochemicals were docked with the VGCC α2δ-1 protein target and the marketed AED Pregabalin is used as standard. The docking results helped to select 45 docked compounds with better binding affinity, among which Acanthiline A showed the maximum binding affinity with the binding energy of -11.9 kcal/mol, thus reflecting its potential anti-epileptic activity.



Molecular docking, Seizure, Voltage-gated calcium channel



Skeokand et al. Bioinformation 20(3): 271-276 (2024)


Edited by

Peter N Pushparaj






Biomedical Informatics



This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.