Supplementary material for manuscript:

Docking Studies and Pharmacological Evaluation of Antiepileptic Activity of Phytoconstituents

Short title: Sodium channel blockers for the treatment of epilepsy

Harish S. Kundaikar, Jayant S. Sancheti, Pankaj D Jain, Mariam S. Degani, Sadhana Sathaye*

Institute of Chemical Technology, Mumbai 400019, Maharashtra, India.

*Corresponding author at:

Department of Pharmaceutical Sciences,

Institute of Chemical Technology, Nathalal Parekh Marg, Matunga, Mumbai 400019

Tel.: +91 022-33612218; Fax; +91 022-33611020

E-mail address:

Table ESM1: Correlation of the XPscore to reported IC50 values [Ref: PLoS article] expressed as -logIC50 (R2 value above 0.4 for docking protocol is statistically significant)

Ligand / XPscore / -logIC50
Carbamazepine / -4.445 / -2.85612
Phenytoin / -3.93 / -2.95658
Lamotrigine / -3.11 / -3.14376

Table ESM2: Correlation of the XPscore to reported IC50 values [Ref: JMC article] expressed as -logIC50 after removing outliers (R2 value above 0.4 for docking protocol is statistically significant)

Ligand / XPscore / -logIC50
Lidoflazine / -7.236 / -0.38021
18 / -5.601 / -1.11394
12 / -6.708 / -0.75587
10 / -3.781 / -1.4624
14 / -6.444 / -0.76343
21 / -4.861 / -1.07918
17 / -6.29 / -0.87506
11 / -6.069 / -1.11394
13 / -5.829 / -0.65321
Flunarizine / -5.545 / 0.376751
16 / -5.45 / -0.49136
20 / -5.068 / -2
22 / -5.201 / -0.63347
15 / -5.156 / -0.54407
1 / -5.052 / -0.43136
9 / -4.854 / -1.50515
19 / -4.089 / -2

Table ESM3: Correlation of the XPscore to reported IC50 values [Ref: BMC article] expressed as -logIC50 after removing outliers (R2 value above 0.4 for docking protocol is statistically significant)

Ligand / XPscore / -logIC50
7 / -6.398 / -0.69897
15 / -5.561 / -1.76343
14 / -5.507 / -2.35218
11 / -5.208 / -2.39967
6 / -5.061 / -0.69897
16 / -5.033 / -1.97772
20 / -4.826 / -0.95424
2 / -4.79 / -2.01284
1 / -4.555 / -2.20952
5 / -4.428 / -1.11394
4 / -4.066 / -1.59106
13 / -3.851 / -2.39794
3 / -3.705 / -2.45484
17 / -3.785 / -1.76343
12 / -3.532 / -2.39967
10 / -3.486 / -2.92993
19 / -3.397 / -2.63043
9 / -3.243 / -3.32469
8 / -3.056 / -2.85733
18 / -2.661 / -2.8451