Antibacterial and Antioxidant Efficacies of Secondary Metabolites from the Roots of Cyphostemma adenocaule: A Combined In Vitro and In Silico Study

Table 4

Molecular docking study of the isolated compounds (1–6) and ciprofloxacin against the N-terminal domain of PqsA.

Compound/ligand	Binding affinity (kcal/mol)	H-bond	Residual amino acid interactions
			Hydrophobic/electrostatic	Van der Waals
1	−7.1	—	Trp-233, Pro-234, and Val-254	Ile-204, Ile-257, Ala-256, Pro-205, Lys-206, Phe-208, Pro-255, Ser-280, Gly-279, and Phe-209
2	−8.5	Gln-34	—	Ala-245, Phe-246, Arg-247, Ser-31, Asp-19, Arg-200, Ala-21, Thr-20, Thr-29, and His-24
3	−9.2	Gly-27 and Asn-242	Ala-21, Ala-245, and His-24	Leu-228, Thr-29, Gln-28, Phe-246, Arg-247, Gln-34, Leu-30, Asp-19, Ser-31, and Arg-200
4	−8.8	Gly-27	Phe-246	Ser-31, Asp-19, Arg-247, His-24, Ala-245, Tyr-25, Gln-28, Leu-228, Thr-29, and Ala-21
5	−8.7	Arg-200, Ser-226, and Ser-31	Ala-21, Arg-200, and Thr-29	Ala-245, Arg-247, Gln-34, Asp-19, Thr-20, Phe-246, Arg-200, His-24, Ala-21, Gly-198, and Thr-29
6	−9.0	Phe-208, Asn-84, and Lys-206	Trp-233, Lys-206, Pro-234	Lys-86, Ile-257, Phe-209, Pro-205, and Ile-204
Ciprofloxacin	−9.3	Asp-19 and Arg-200	His-24 and Ala-21	Asp-19, Ser-31, Ala-21, Ser-31, Thr-20, Thr-29, and Arg-200