In silico prospective analysis of the medicinal plants activity on the CagA oncoprotein from Helicobacter pylori

doi:10.5306/wjco.v15.i5.653

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World Journal of Clinical Oncology

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World J Clin Oncol. May 24, 2024; 15(5): 653-663
Published online May 24, 2024. doi: 10.5306/wjco.v15.i5.653

Table 1 Amino acid residues bound to phenolic compounds by molecular docking and binding sites predicted by GRaSP

Molecular docking						Binding sites by GRaSP
Phenolic compounds						Binding sites by GRaSP
	Kaempferol	Myricetin	Quercetin	Ponciretin	Chlorogenic acid	Residue¹/position
Residue¹/position	A601	A439	D432	D432	D403	F23
	D403	D432	N400	E383	E396	F31
	E406	E383	E383	E397	F451	F41
	E422	E429	E396	E429	G607	F60
	F407	F378	E397	K382	I463	F88
	F426²	K382	E429	K401	K425	F122
	G496	K401	K382	L393	K604	F161
	H500	L393	K401	N400	L454	F188
	K425	N375	L393	N428	L462	F269
	K499	N428	N428	Q385	N360	F291
	K604	Q385	Q385	Y381	R399	F426²
	L418	Q390	S394		S453	F537
	L471	S377	Y440		T464	F543
	L494	Y381			V402	F582
	M504	Y440			Y609	F596
	N417					F637
	N597					F702
	Q410					F805
	Q495					F818
	S419					L226
	S497					L260
	V600					L688
	Y473					L835
						L964

¹The residues are identified by the one-letter code.

²Coincident amino acid residue in molecular docking and GRaSP.

Citation: Vieira RV, Peiter GC, de Melo FF, Zarpelon-Schutz AC, Teixeira KN. In silico prospective analysis of the medicinal plants activity on the CagA oncoprotein from Helicobacter pylori. World J Clin Oncol 2024; 15(5): 653-663
URL: https://www.wjgnet.com/2218-4333/full/v15/i5/653.htm
DOI: https://dx.doi.org/10.5306/wjco.v15.i5.653