Combinative effects of akarkara root-derived metabolites on anti-inflammatory and anti-alzheimer key enzymes: integrating bioassay-guided fractionation, GC-MS analysis, and in silico studies

Table 3 Molecular docking data of the tested compounds in COX-2 active site

Compound	S (Kcal mol^− 1)	Amino acids	Interacting groups	Type of interaction	Length
Oleamide (A1)	-11.7343	Ser339 Gln178	NH₂ NH₂	H-bond donor H-bond donor	2.96 3.03
Stigmasterol (A2)	-14.6288	Ser516	OH	H-bond donor	2.61
Deca-2E,4E-dienoic acid 2-phenylethylamide (A3)	-11.4957	Leu338 Thr79	NH Phenyl	H-bond donor H-Pi interaction	2.91 3.86
Pellitorine (A4)	-10.8175	Ser516	C = O	H-bond acceptor	2.68
Celecoxib	-9.6345	Ser339 Leu338 Gln178 Arg499	NH₂ NH₂ NH₂ SO₂	H-bond donor H-bond donor H-bond donor H-bond acceptor	2.93 3.04 3.06 3.54

ISSN: 2662-7671