Table 2 Molecular docking and binding interaction of the bioactive compounds of C. odorata against bacterial and fungal targeted proteins.
Sl. no | Bioactive compounds | Chemical structure | Activity | Docking Score and binding interaction | |||||
|---|---|---|---|---|---|---|---|---|---|
S. aureus (PDB ID- 1AD1) | E. coli (PDB ID- 1AJ0) | C. albicans (PDBID- 5V5Z) | |||||||
Docking Score (Kcal/mol) | Binding interaction | Docking Score (Kcal/mol) | Binding interaction | Docking Score (Kcal/mol) | Binding interaction | ||||
IUPAC Name | |||||||||
1 | α-Pinenea |
| Antimicrobial activity against B. cereus and A. niger | − 5.3 | Lys 159, Ile 8, His 228 | − 5.4 | Lys 221, Arg 63, Phe 190, Pro 64 | − 5.8 | Tyr 290, Phe 373, Val 317, Phe 375 |
2,6,6-trimethylbicyclo[3.1.1]hept-2-ene | |||||||||
2 | β-Pinenea |
| Antimicrobial activity against B. cereus and A. niger | − 5.5 | His 228, Phe 159 | − 5.3 | Lys 221, Pro 64, Arg 63, Phe 190 | − 5.3 | Cys 286, Phe 59, Ile 288, His 343, Phe 375 |
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane | |||||||||
3 | Geijerenea |
| Antimicrobial activity against B. cereus and A. niger | − 5.5 | His 228, Ile 8, Phe 159 | − 5.6 | Arg 63, Lys 221, Ile 20, H257 | − 5.6 | Val 317, Tyr 290, Val 273, Phe 397 |
4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexene | |||||||||
4 | Limonenea |
| Antimicrobial activity against B. cereus and A. niger | − 5.1 | Ile 8, His 228, Met 115, Phe 159 | − 5.1 | Phe 190, Lys 221, Arg 63 | − 5.8 | Phe 373, Val 317, Tyr 290 |
1-methyl-4-prop-1-en-2-ylcyclohexene | |||||||||
5 | β-Cadinenea |
| Antimicrobial activity against B. cereus and A. niger | − 6.3 | His 42, Lys 190, His 228, Phe 159 | − 6.2 | Lys 221, Arg 63, Phe 190 | − 6.0 | Met 148, Pro 204, Met 99 |
(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,8,8a-hexahydronaphthalene | |||||||||
6 | α-Cadinenea |
| Antimicrobial activity against B. cereus and A. niger | − 6.1 | His 228, Ile 8, Phe 159, His 42 | − 6.0 | Phe 190, Arg 63, Arg 255, Lys 221, Pro 64 | − 6.3 | Val 317, Phe 375, Tyr 290 |
(1S,4aR,8aS)-4,7-dimethyl-1-propan-2-yl-1,2,4a,5,6,8a-hexahydronaphthalene | |||||||||
7 | Pctolinaringeninb |
| Antimicrobial activity against E. coli, S. aureus, K. pneumoniae, A. fumigatus and C. neoformans | − 8.2 | Asp 71, Arg 206, Arg 191, Lys 190, Arg 39, Arg 226 | − 8.3 | Thr 62, Lys 221, Arg 63 | − 8.7 | Ala 100, Gln 179, Cys 235, Met 99, Lys 401, Tyr 290, Ser 272, Glu 289, Met 207, Val 317 |
5,7-dihydroxy-6-methoxy-2-(4-methoxyphenyl)chromen-4-one | |||||||||
8 | ±)-4′,5,7-trimethoxy flavanoneb 5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one |
| Anti-biofilm and metabolic inhibition activities against E. coli and S. aureus | − 7.4 | Arg 189, Ser 188, Lys 190, Arg 39, Asn 10, Arg 226 | − 7.7 | S222, Lys 221, Arg 255, Glu 60, Asp 96, Asn 22, Arg 63 | − 8.3 | Asp 409, Lys 401, Tyr 290, Asn 207, Glu 289, Val 273 |
9 | 5-hydroxy-3,7,4′-trimethoxyflavoneb 2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
| Anti-biofilm and metabolic inhibition activities against E. coli and S. aureus | 7.6 | Arg 39, Ser 37, Gln 92, Phe 159, Arg 226, Asp 71, Lys 190 | − 7.8 | Arg 63, Pro 145, Asn 144, Pro 64, Thr 62, Phe 190, Lys 221 | − 8.2 | Val 273, Tyr 290, Gly 274, Asn 315, Val 317, Asn 207, Glu 289, Lys 401, Asn 402 |
10 | 3,5,7-trihydroxy-4′-methoxyflavoneb |
| Antimicrobial activity against E. coli, S. aureus, K. pneumoniae, A. fumigatus and C. neoformans | 7.5 | Val 36, Arg 39, Asp 71, Asn 10, Gly 34 | − 8.1 | Asn 144, Thr 147, Arg 63, Phe 190, Pro 64, Ser 222, Gly 189 | − 8.4 | Tyr 290, Glu 371, Asn 315, Glu 289, Val 317 |
5,7-dihydroxy-2-(3-hydroxyphenyl)-4-methoxy-4H-chromen-3-one | |||||||||
