Table 2 QTAIM analysis of Allicin/C₂₄, allicin/b₁₂n₁₂, and allicin/al₁₂n₁₂ complexes in the water phase at bond critical points (BCPs); data values are given in atomic units (a.u.).

From: Computational study of the therapeutic properties of allicin and its nanocomplexes using DFT and molecular docking techniques

Complex

Bond

H(r)

2∇ρ

ρ

G(r)

V(r)

Gr/|V|(r)

Allicin/C₂₄

C.….O

0.28835

0.08876

0.22380

0.49959

0.48794

1.02387

C….H1

−0.00129

−0.00627

0.00759

0.00498

0.00368

1.35326

C….S

−0.00089

−0.00563

0.00799

0.00474

0.00384

1.23437

C….H2

−0.00082

−0.00379

0.00488

0.00297

0.00214

1.38785

Allicin/B₁₂N₁₂

B….O

0.08212

−0.13441

0.13423

0.21653

0.29865

0.70250

B….H1

−0.00081

−0.00891

0.01212

0.00811

0.00730

1.11096

B….H2

−0.00085

−0.00344

0.00394

0.00259

0.00175

1.48000

Allicin/A₁₂N₁₂

Al….O

−0.00750

−0.11532

0.06348

0.10782

0.10032

1.07476

N.….H

−0.00030

−0.01119

0.01659

0.01088

0.01058

1.02835

Back to article page