Skip to main content

Table 6 Binding free energy components of S10 and diazepam in complex with 6X3X pdb code GABA-A receptor

From: Efficient synthesis of 1,3-naphtoxazine derivatives using reusable magnetic catalyst (GO-Fe3O4–Ti(IV)): anticonvulsant evaluation and computational studies

System

Energy (Kcal/mol) ± SD

VdWa

Elecb

Polar solvation

SASAc

Binding

S10

− 41.486 ± 2.277

− 13.092 ± 3.363

3.451 ± 1.273

− 4.722 ± 0.925

− 37.168 ± 2.541

Diazepam

− 30.098 ± 2.923

− 6.217 ± 3.154

2.631 ± 1.854

− 4.064 ± 0.929

− 27.350 ± 2.798

  1. aVander walls; bElectrostatic energies; cSolvent Accessible Surface Area
Back to article page

BMC Chemistry

ISSN: 2661-801X

Contact us