Chemical and molecular dynamics analysis of crystallization properties of honey

Figures & data

Table 1. Sugar composition (g/100 g) in the forms of mixed, liquid, and crystal honey.^A

Forms	Glucose	Fructose	Sucrose	Maltose	Ratio of glucose to fructose
Mixed honey	37.9 ± 0.8^b	20.8 ± 0.4^b	3.4 ± 0.3^b	11.5 ± 0.4^b	2:1
Liquid honey	26.4 ± 0.5^a	27.2 ± 0.5^c	4.0 ± 0.3^c	14.0 ± 0.3^c	1.1
Crystal honey	43.3 ± 0.6^c	18.4 ± 0.5^a	2.8 ± 0.3^a	10.5 ± 0.2^a	2.5:1

^AValues are mean ± SD, n = 3.

Values followed by the different letter in the same column are significantly different (p < 0.05).

Figure 1. HPLC chromatograms of mixed standards of sugars (glucose, fructose, sucrose and maltose) and honeys in the forms of liquid, crystal and mixed . Peak 1, 2, 3 and 4 represents fructose, glucose, sucrose and maltose, respectively .

Figure 2. SEM images of crystal of honey (a and b) and glucose (c and d). The magnification of a, c and b, d was 1500 and 3000 times, respectively.

Table 2. RMSD, Rg, SASA, ΔE_ele, ΔE_Vdw and time value for models a, b, c, and d at the end of MD simulation.

Models^A	a	b	c	D
RMSD (nm)	13.42 ± 0.03^a	11.70 ± 0.02^b	5.29 ± 0.02^c	7.43 ± 0.03^d
Rg (nm)	2.58 ± 0.02^a	2.46 ± 0.01^b	2.45 ± 0.01^b	2.24 ± 0.01^c
SASA(nm^2)	572.53 ± 8.91^a	521.35 ± 8.00^b	519.68 ± 6.08^b	416.26 ± 8.92^c
ΔEele^C(kcal/mol)	–5944.04 ± 18.06^c	–6120.64 ± 18.60^c	–6170.56 ± 14.49^c	–9297.20 ± 25.47^a
ΔEVdw^D(kcal/mol)	–17907.40 ± 159.10^b	–18934.50 ± 150.93^a	–13053.00 ± 183.10^c	–11866.50 ± 182.14^d
Time (ps)^B	999.00 ± 2.00^a	825.00 ± 2.00^c	350.00 ± 2.00^d	900.00 ± 3.00^b

^AModels a, b, c, and d represent crystal simulation with glucose/fructose ratio at 1:1, 2:1, 2.5:1, and pure glucose crystal, respectively.

^BTime means the time point for forming stable crystal by MD simulation.

^CΔE_ele means electrostatic interaction energy.

^DΔE_vdw means Van der Waals’ interaction energy.

Values followed by the different letter in the same row are significantly different (p < 0.05).

Figure 3. Snapshots of crystallization process of honey with glucose/fructose ratio at 2.5:1 (model a) obtained from the MD simulation runs in water.

Figure 4. Plot curves of simulation systems of honey crystal with glucose/fructose ratio at 2.5:1, 2:1, 1:1 and pure glucose crystal versus time at 300 K; (a) Root mean square deviations (RMSD) change of simulation systems; (b) Radius of gyration (Rg) change of simulation systems; (c) Solvent-accessible surface area (SASA) change of simulation systems; (d) Electrostatic interaction (ΔE_ele) of simulation systems.