Phytochemical Analysis, Antioxidant, Antimicrobial, and Anti-Swarming Properties of Hibiscus sabdariffa L. Calyx Extracts: In Vitro and In Silico Modelling Approaches

Table 7

Binding energy, conventional hydrogen bonds, and the closest interacting residues of 1JIJ, 2QZW, and 2UVO for TyrRS from S. aureus, the aspartic proteinase from Candida albicans, and the wheat germ agglutinin in complex with N-acetyl-D-glucosamine, respectively.

No.	Affinity (Kcal/mol)	Conventional H-bonds	Closest interacting residues	Distance to closest interacting residue (Å)
TyrRS from S. aureus (PDB ID: 1JIJ)
1	−7.1	11	Lys^84, Arg^88, Arg^88, Tyr^170, Gln^174, Gln^196, Asp^80, Gly^38, Gln^196, Asp^80, Gln^196	Asp^80 (2.25)
2	−9.1	7	Lys^84, Lys^84, Asn^124, Asp^195, Asp^177, Gln^174, Gln^190	Gln^174 (1.92)
3	−9.1	6	Cys^37, Asp^40, Thr^75, Tyr^170, Thr^75, Asp^195, Ala^39, Gly^192, Leu^70	Thr^75 (2.20)
4	−8.6	5	Asp^40, Gly^193, Asp^177, Gly^38, Asp^195, Ala^39, Gly^192, Leu^70	Asp^195 (2.09)
5	−8.9	8	Gly^38, Asp^80, Arg^88, Arg^88, Gly^193, Val^191, Gln^174, Asp^40, Ala^39, Lys^84, Asp^195, Asp^195, His^50, His^50, Pro^53	Arg^88 (1.82)
6	−9.6	6	Tyr^36, Gln^190, Asp^177, Asp^40, Thr^75, Asp^40, Ala^39, Asp^195, Ala^39, Ala^39	Thr^75 (1.87)
7	−8.2	7	Lys^84, Arg^88, Tyr^170, Gln^174, Gly^193, Gln^196, Asp^40, Cys^37, His^50, His^50, Asp^195, Asp^195, Asp^80, Pro^53, His^50, Phe^54, Cys^37	Tyr^170 (1.57)
8	−8.8	11	Asp^40, Asn^124, Gln^174, Gln^174, Gly^193, Gln^196, Asp^177, Asp^177, Asp^195, Gly^49, Gln^190, His^50, Gly^38, Asp^40, His^50, Ala^39, Ala^39	Asp^40 (1.60)
9	−8.3	9	Cys^37, Lys^84, Lys^84, Arg^88, Arg^88, Gln^174, Asp^40, Thr^75, Asp^40, Asp^40, Asp^195, Asp^195, Cys^37, His^50, Tyr^36, Ala^39, Pro^53	Lys^84 (2.24)
10	−9.4	4	Lys^84, Lys^84, Arg^88, Asp^177, Asp^80, Asp^80, Leu^70	Lys^84 (2.50)
Aspartic proteinase from Candia albicans (PDB ID: 2QZW)
1	−5.2	5	Asp^218, Thr^221, Asp^218, Asp^218, Asp^86	Asp^86 (2.13)
2	−6.2	6	Gly^85, Asn^131, Arg^192, Arg^195, Thr^221, Glu^193	Asn^131 (2.01)
3	−5.7	5	Asn^131, Arg^195, Thr^221, Asp^32, Gly^34	Asp^32 (2.14)
4	−4.1	2	Gly^220, Glu^193, Asp^86, Asp^218, Ile^30, Ile^123	Glu^193 (2.42)
5	−0.3	3	Ser^35, Gly^220, Gly^220, Asp^86, Asp^218, Asp^218, Gly^85, Tyr^84, Leu^216, Ala^335	Gly^220 (1.87)
6	−7.8	2	Arg^195, Asp^86, Asp^86, Asp^218, Asp^218, Gly^85, Leu^216, Ala^335	Asp^86 (2.60)
7	26.3	4	Asp^86, Asp^218, Leu^217, Thr^33, Ser^35, Thr^221, Arg^192, Glu^193, Leu^216, Leu^216	Thr^221 (1.47)
8	32.6	6	Gly^34, Gly^34, Gly^220, Gly^220, Glu^193, Ala^303, Gly^220, Asp^218, Asp^218, Thr^221, Ile^305, Leu^216, Ala^303, Ile^305, Ala^335	Gly^220 (2.47)
9	31.2	2	Glu^193, Asp^218, Glu^193, Asp^218, Ser^35, Gly^85, Ser^35, Thr^221, Ser^336, Asp^32, Asp^32, Ile^123, Tyr^84, Tyr^84, Ile^123, Ile^30	Ser^35 (1.66)
10	−7.5	4	Gly^220, Gly^34, Glu^193, Ala^303, Asp^218, Asp^218, Leu^216, Ala^303, Ala^335	Glu^193 (2.10)
Wheat germ agglutinin (PDB ID: 2UVO)
1	−5.1	8	Arg^45, Arg^45, Gln^49, Tyr^66, NAG^1174, Tyr^64, NDG^1173, NA^1174	Tyr^64 (2.32)
2	3.2	6	Cys^55, Asn^58, Asn^58, Gln^59, Gln^59, Gln^59, Pro^82, Ile^87, Phe^69, Pro^82, Leu^102	Gln^59 (1.72)
3	−1.1	5	Ser^43, Arg^45, NDG^1173, NAG^1174, Ser^43, Thr^42, Ser^43, Tyr^66	Ser^43 (1.92)
4	−4.8	1	Tyr^66, NAG^1174, Tyr^64	Tyr^66 (2.15)
5	4.8	3	Cys^55, Gln^59, Cys^55, Leu^102, Gly^81, Phe^69, Pro^99/Asn^100, Pro^82, Pro^99, Leu^102, Pro^82, Ile^87, Pro^99	Cys^55 (2.00)
6	−6.9	2	Arg^45, Tyr^64, Tyr^64, Tyr^64, Tyr^66	Tyr^64 (1.74)
7	15.4	6	Gly^70, Gly^52, Gln^59, Cys^83, Ala^85, Cys^83, Gly^81, Cys^110, Cys^83, Cys^55, Cys^61, Asn^100, Gln^79/Gly^80, Pro^82, Cys^60, Cys^74, Pro^99, Pro^99	Cys^83 (1.75)
8	19.8	6	Ser^43, Ser^43, Lys^44, Lys^44, Gly^38, Gln^59, Thr^42, Lys^44, Gly^38, Cys^103, Cys^117, Gly^113/Ser^114, Gly^113/Ser^114, Lys^44, Cys^55, Cys^67, Cys^117, Leu^112, Ala^125, Ala^39	Lys^44 (2.15)
9	16	6	Gly^81, Ile^87, Asn^100, Asn^58, Cys^110, Gly^52, Gly^47, Gly^80, Gly^81, Asn^100, Ala^53, Gln^79, Phe^69, Phe^69, Phe^69, Pro^82, Ile^87, Pro^82, Ile^87, Pro^82, Leu^102	Asn^58 (1.67)
10	6.3	3	Arg^45, Tyr^66, NAG^1174, Tyr^64	Tyr^66 (1.92)