Ginger (Zingiber officinale) phytochemicals—gingerenone-A and shogaol inhibit SaHPPK: molecular docking, molecular dynamics simulations and in vitro approaches

Table 1 Molecular interactions between the protein and the compound

Compound	H-bond (< 3.0 Å)	van der Waals interactions	π-Alkyl
Inhibitor	Ala44, Val46, Thr43, Asn56	Gly9, Pro45	Val46
Amoxicillin	Tyr48, Gln51	Gly9, Thr93, Asn11, Ile12, Thr43, Pro45, Gly47, Tyr48, Thr93	Leu57
Gingerenone-A	Val46, Gln51, Asn56, Arg121	Gly9, Ala44, Gly47, Pro45, Phe54, Asn56, Asp97, His115, Glu12, Phe149, Val154, Asp151, Ser153	Ala122
Gingerol	Val46, Gln51	Ala44, Asn56, Asp95, Arg121, Ala122, Pro127, Ser153	Phe123, Val154
Shogaol	Val46, Tyr48	Gly7, Leu8, Gly9, Thr43, Ala44, Asn56, Phe54, Val96, Asp95, Asp97, Leu99, Glu120, Ala122, Phe149, Val154, Asp151, Ser153, His115	Val46, Arg121, Val124, Phe 123
Zingerone	Val46	Gly7, Ser10, Asp95, Val96, Arg121	Val46
6-Dehydrogingerdion	Val46	Leu8, Ser10, Ala44, Asn56, Arg121, Arg151	Ala122
Paradol	–	Gly7, Leu8, Gly9, Thr43, Ala44, Pro45, Asn56, His115, Glu120, Val124, Asp151, Ser153, Val154	Val46, Ala122
Trans-1,8-cineole-3,6-dihydroxy-3-O-β-d-glucopyranoside	Val46, Gln51	Pro45, Gly47, Tyr48, Phe54, Phe123	–
Trans-3-hydroxy-1,8-cineole-O-β-d-glucopyranoside	Val46, Gln51	Pro45, Gly47, Tyr48, Phe54, Phe123	–

ISSN: 1476-0711