In vitro antibacterial, antioxidant activities, molecular docking, and ADMET analysis of phytochemicals from roots of Hydnora johannis

Applied Biological Chemistry

Table 6 Docking score of isolated compounds 1–3 against Pseudomonas aeruginosa PqsA

Cmpds	Affinity (kcal/mol)	H-bond	Residual interactions
Cmpds	Affinity (kcal/mol)	H-bond	Hydrophobic/Pi-sigma/alkly/Pi-alkalyl	Van dar Waals
1	− 8.0	Gly-302	Phe-209, Val-254, Pro-234, Ile-204	Ile-257, pro-205, Lys-206, Trp-233, Gly-279, Tyr-211, Phe-208, Ala-303, Phe-209
2	− 8.7	Pro-85, Lys-86, Ala-108	Ala-124, Leu-60, Arg-128, Ala-108	Arg-106, A: Pro-111, Ala-110, Asp-109, Asn-61, Phe-134, Leu-66, Ser-65, Ala-125, A: Gly-127, Ala-126
3	− 8.6	Gly-279, Asp-282	Val-254, A: Pro-205 A: Ile-204, A; Ile-257, Phe-209	Pro-234, Tyr-211, Phe-208, Trp-233, Gly-210, Ala-303, Gly-302, Arg-397, His-394, Ile-301, Thr-304
Amox	− 7.3	Lys-86, Pro-129, Ala-125	Arg-128, Ala-124, Pro-129	Glu-107, Asp-231, Tyr-25, Ser-63, Pro-64, Leu-130, Ser-65, Asp-132, Ala-126, Gly-127, Thr-232