Anti-HMG-CoA reductase, antioxidant, anti-urease potentials, and anti-leukemia properties of 4-Butylresorcinol as a potential treatment for hypercholesterolemia

Figures & data

Figure 1. Chemical structure of 4-Butylresorcinol.

Figure 2. Presentation interactions of 4-Butylresorcinol with HMG-CoA reductase reductase.

Table 1. Numerical values of the docking parameters of molecule against enzymes (Unit: Kcal/mol).

	4I6A	4H9M
Docking Score (kcal/mol)	−3.17	−4.96
Glide ligand efficiency	−0.26	−0.41
Glide hbond	−0.16	−0.16
Glide evdw	−11.92	−21.33
Glide ecoul	−6.04	−12.24
Glide emodel	−22.48	−46.81
Glide energy	−17.97	−33.58
Glide einternal	0.35	2.41
Glide posenum	344	319

Figure 3. Presentation interactions of 4-Butylresorcinol with urease enzyme.

Table 2. ADME properties of molecule.

		Reference Range
mol_MW	166	130–725
dipole (D)	1.8	1.0–12.5
SASA	410	300–1000
FOSA	187	0–750
FISA	101	7–330
PISA	121	0–450
WPSA	0	0–175
volume (A^3)	653	500–2000
donorHB	2	0–6
accptHB	1.5	2.0–20.0
glob (Sphere = 1)	0.8	0.75–0.95
QPpolrz (A^3)	17.9	13.0–70.0
QPlogPC16	6.2	4.0–18.0
QPlogPoct	8.9	8.0–35.0
QPlogPw	5.5	4.0–45.0
QPlogPo/w	1.8	−2.0–6.5
QPlogS	−2.0	−6.5–0.5
CIQPlogS	−2.1	−6.5–0.5
QPlogHERG	−3.9	*
QPPCaco (nm/sec)	1071	**
QPlogBB	−0.6	−3.0–1.2
QPPMDCK (nm/sec)	533	**
QPlogKp	−2.4	Kp in cm/hr
IP (ev)	9.4	7.9–10.5
EA (eV)	−0.1	−0.9–1.7
#metab	3	1–8
QPlogKhsa	−0.2	−1.5–1.5
Human Oral Absorption	3	-
Percent Human Oral Absorption	92	***
PSA	44	7–200
RuleOfFive	0	Maximum is 5
RuleOfThree	0	Maximum is 3
Jm	4.1	-

*concern below −5, **<25 is poor and >500 is great, *** <25% is poor and >80% is high.

Figure 4. The anti-leukemia properties (Cell viability (%)) of 4-Butylresorcinol (Concentrations of 0–1000 µg/mL) against KASUMI-1 and HL-60 ‎cell lines.

Figure 5. The anti-leukemia properties (Cell viability (%)) of 4-Butylresorcinol (Concentrations of 0–1000 µg/mL) against THP-1 and K-562 cell lines.

Figure 6. The anti-leukemia properties (Cell viability (%)) of 4-Butylresorcinol (Concentrations of 0–1000 µg/mL) against RS4;11 and MOLT-4 cell lines.

Figure 7. The cytotoxicity effects of 4-Butylresorcinol against normal (HUVEC) cell line.

Table 3. The IC50 of 4-Butylresorcinol in the anti-leukemia test.

	4-Butylresorcinol (µg/mL)
IC50 against HUVEC	-
IC50 against KASUMI-1	143 ± 0^a
IC50 against HL-60 ‎	230 ± 0^b
IC50 against THP-1	161 ± 0^a
IC50 against K-562	214 ± 0^b
IC50 against RS4;11	159 ± 0^a
IC50 against MOLT-4	218 ± 0^b

Figure 8. The antioxidant properties of 4-Butylresorcinol and BHT against DPPH.

Table 4. The IC50 4-Butylresorcinol and BHT in antioxidant test.

	4-Butylresorcinol (µg/mL)	BHT (µg/mL)
IC50 against DPPH	95 ± 0^a	54 ± 0^a

Data Availability Statement

The data that support the findings of this study are available from the corresponding author upon reasonable request.