Anticholinesterase, antioxidant potentials, and molecular docking studies of isolated bioactive compounds from Grewia optiva

Figures & data

Figure 1. Structure of isolated compounds I-IV from roots of G. optiva.

Table 1. Percent DPPH and ABTS radical scavenging potential of the bioactive compounds isolated from Grewia optiva.

Samples	Concentrations (μg/ml)	DPPH Percent inhibition(mean ± S.E.M)	DPPH IC50 (μg/ml)	ABTS percent inhibition(mean ± S.E.M)	ABTS IC50 (μg/ml)
β- Sitosterol	1000	86.03 ± 1.75^ns	68	85.11 ± 2.66 **	64
	500	75.16 ± 1.55**		74.78 ± 2.93 ***
	250	64.35 ± 2.03***		66.40 ± 1.74 *
	125	57.91 ± 2.32 **		58.20 ± 1.36^ns
	62.5	48.11 ± 1.93*		49.52 ± 1.01***
1, 2, 3 benzene triol	1000	84.88 ± 2.14**	95	85.10 ± 2.50***	85
	500	78.13 ± 3.12***		77.22 ± 3.44**
	250	63.13 ± 2.09***		65.22 ± 1.21**
	125	55.15 ± 0.91**		55.31 ± 2.06***
	62.5	46.13 ± 3.62**		47.89 ± 1.21**
Betulinic acid	1000	82.13 ± 2.87***	90	80.21 ± 2.57**	105
	500	74.11 ± 1.17***		71.10 ± 1.98*
	250	67.73 ± 2.40**		62.19 ± 0.96***
	125	58.25 ± 1.71***		53.10 ± 1.19**
	62.5	46.01 ± 2.09**		44.15 ± 1.30***
7-O-methyl Cathachin	1000	86.11 ± 2.20**	63	85.23 ± 1.61**	63
	500	77.29 ± 2.67**		76.13 ± 1.90**
	250	68.71 ± 0.84**		63.44 ± 2.00***
	125	55.89. ± 2.98***		56 .11 ± 2.61**
	62.5	49.77 ± 3.33***		49.88 ± 1.06**
Ascorbic acid	1000	94.14 ± 1.76	35	93.07 ± 0.53	35
	500	87.87 ± 1.64		83.45 ± 2.26
	250	78.63 ± 1.48		75.14 ± 3.16
	125	65.35 ± 1.08		63.30 ± 2.75
	62.5	55.12 ± 1.30		55.41 ± 1.39

Table 2. Percent AChE and BChE inhibition of the bioactive compounds isolated from Grewia optiva.

Samples	Concentrations (μg/ml)	Percent AChE (mean ± SEM)	AChE IC50 (µg/ml)	Percent BChE (mean ± SEM)	BChE IC50 (µg/ml)
β- Sitosterol	1000	87.66 ± 1.93^ns	62	85.71 ± 1.17**	62
	500	77.13 ± 2.45***		73.18 ± 1.91**
	250	65.15 ± 1.53**		65.61 ± 2.04 *
	125	56.02 ± 1.92***		56.32 ± 0.96*
	62.5	50.01 ± 3.03**		49.77 ± 1.64***
1, 2, 3 benzene triol	1000	85.17 ± 1.48***	68	84.19 ± 1.34*	68
	500	77.75 ± 2.13***		75.12 ± 2.84***
	250	65.93 ± 1.43***		66.15 ± 1.49*
	125	56.16 ± 0.81***		56.11 ± 2.73***
	62.5	48.40 ± 2.12***		48.13 ± 2.51**
Betulinic acid	1000	83.84 ± 2.67 *	67	81.42 ± 2.13**	80
	500	75.31 ± 2.15***		72.25 ± 2.08***
	250	66.13 ± 3.10*		63.17 ± 1.71**
	125	57.65 ± 2.71***		55.14 ± 1.39***
	62.5	48.46 ± 2.63**		47.31 ± 2.40*
7-O-methyl Cathachin	1000	85.53 ± 1.40***	65	85.94 ± 1.51***	65
	500	76.89 ± 2.27***		75.23 ± 1.49**
	250	67.51 ± 1.82***		66.14 ± 2.18***
	125	56.19 ± 1.48**		56.10 ± 3.11**
	62.5	48.89 ± 2.61***		49.77 ± 2.16*
Galanthamine	1000	94.11 ± 1.56	40	93.97 ± 0.81	40
	500	86.17 ± 1.50		85.25 ± 2.06
	250	77.13 ± 1.08		76.74 ± 2.26
	125	64.15 ± 2.70		64.89 ± 1.85
	62.5	53.02 ± 2.31		53.71 ± 1.69

Figure 2. Surface and ball and stick representation of the docking pose in the active site of AChE and BChE (1 ACL, 4BOP), showing the highly ranked pose for active compound β- sitosterol (green). The inhibitor predicted to bind in the active site in the space close to the water molecule. Residue, in stick representation, that forming the active site of the enzyme are labeled