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Table 4 Binding interactions of isolated compounds with the respective proteins for different biological activities

From: Scrutinizing pharmacological efficiency for Acacia auriculiformis by experimental and computational approach

Protein Compounds Binding Interaction
Hydrogen bond interactions Hydrophobic bond interactions
2OYE 2-4-Ditert-butylphenol SER 530 (H-bond) LEU 352 (Pi-alkyl), LEU 359 (Pi-alkyl), LEU 531 (Pi-alkyl), ALA 527 (Pi-alkyl), VAL 16(Alkyl), VAL 349 (Alkyl)
2-Palmitoylglycerol MET 522 (H-bond), SER 530 (H-bond), GLY 526 (van der waals) LEU 115 (Pi-alkyl), LEU 93 (Pi-alkyl), ALA 527 (Pi-alkyl), VAL 116 (Alkyl), TYR 355 (Alkyl), ILE 523 (Alkyl), VAL 349 (Alkyl), ILE 89 (Alkyl)
3-Hydroxy-β-damascone LEU 531 (Pi-alkyl), LEU 352 (Pi-alkyl), ALA 527 (Pi-alkyl), MET 522 (Pi-alkyl), TRP 387 (Alkyl), PHE 518 (Alkyl), ILE 523 (Alkyl), VAL 349 (Alkyl),
α-Monostearin ALA 527 (van der waals), MET 522 (van der waals), GLY 526 (van der waals) LEU 92 (Pi-alkyl), LEU 93 (Pi-alkyl), ALA 527 (Pi-alkyl), ILE 523 (Alkyl), ILE 89(Alkyl), VAL 949 (Alkyl), VAL 116 (Alkyl)
6COX 2,4-Ditert-butylphenol HIS 90 (van der waals), LEU 531 (C-H bond) Leu 352 (Pi-alkyl), ALA 527 (Pi-alkyl), TYE 355 (Pi-alkyl), VLA 349 (alkyl), VAL 523 (Alkyl)
2-Palmitoylglycerol ASN 581 (H-bond) , GLN 192 (H-bond), HIS 351 (H-bond) LEU 352 (Pi-alkyl), ALA 516(Pi-alkyl), PHE 518 (Alkyl), HIS 90 (Alkyl), VAL 523 (Alkyl)
3-Hydroxy-β-damascone TYR 355 (van der waals), ARG 120 (van der waals), LEU 359 (van der waals), GLY 526 (van der waals), MET 522 (van der waals), PHE 518 (van der waals), SER 353 (van der waals), SER 530 (H-bond) LEU 352 (Pi-alkyl), ALA 527 (Pi-alkyl), LEU 531 (Pi-alkyl), TRP 387 (Alkyl), PHE 381 (Alkyl), LEU 384 (Alkyl), TYR 385 (Alkyl), VAL 349 (Alkyl), VAL 523 (Alkyl)
α-Monostearin LEU 352 (Pi-alkyl), ALA 516(Pi-alkyl), PHE 518 (Alkyl), HIS 90 (Alkyl)
3DWW 2-4-Ditert-butylphenol ALA 31 (H bond), HIS 72 (C-H bond) GLU 77 (Pi-Cation), ARG 126 (Pi-Anion), HIS 72 (Pi-Pi T-shaped)
2-Palmitoylglycerol
3-Hydroxy-β-damascone ASN 74 (H-bond and C-H bond), ARG 126 (H bond) ARG 73 (Pi-alkyl), ALA 31 (Pi-alkyl), HIS 72 (Alkyl), HIS 113 (Alkyl), TYR 28 (Alkyl)
α-Monostearin
1ERR 2-4-Ditert-butylphenol LEU 387 (Pi-alkyl), HIS 524 (Alkyl), MET 421 (Pi-alkyl), MET 388 (Pi-alkyl), PHE 404 (Pi-Pi T-shaped), ALA 350 (Pi-alkyl)
2-Palmitoylglycerol ASP 351 (H-bond) LEU 525 (Pi-alkyl), LEU 346 (Pi-alkyl), LEU 387 (Pi-alkyl), ALA 350 (Pi-alkyl)
3-Hydroxy-β-damascone LEU 346 (Pi-alkyl), LEU 428 (Pi-alkyl), LEU 391 (Pi-alkyl), LEU 384 (Pi-alkyl), LEU 525 (Pi-alkyl), ALA 350 (Pi-alkyl), MET 388 (Pi-alkyl), MET 421 (Pi-alkyl), MET 343 (Pi-alkyl), PHE 404 (Alkyl), PHE 425 (Alkyl)
α-Monostearin ALA 350 (H-bond), ASP 351 (H-bond) LEU 525 (Pi-alkyl), LEU 391 (Pi-alkyl), LEU 387 (Pi-alkyl), MET 343 (Pi-alkyl), MET 388 (Pi-alkyl), TRP 383 (Pi-Sigma), TYR 526 (Alkyl)
1SA0 2-4-Ditert-butylphenol LEU 255 (Pi-Sigma), LEU 248(Pi-alkyl), ALA 250 (Pi-alkyl), ALA316 (Pi-alkyl), CYS 241(Alkyl)
2-Palmitoylglycerol LYS 254 (H-bond), GTP 600 (H-bond), LEU 248 (H-bond and van der waals), GLN 247 (van der waals) LEU 255 (Pi-alkyl), LEU 242 (Pi-alkyl), ALA 354 (Pi-alkyl), ALA 316 (Pi-alkyl), LYS 352 (Alkyl), THR 353(Alkyl), CYS 241(Alkyl)
3-Hydroxy-β-damascone THR 179 (H-bond) LEU 248 (Alkyl), LEU 255 (Alkyl), ALA 316 (Alkyl), LYS 352 (Alkyl), MET 259 (Alkyl), ALA 180 (Alkyl), VAL 181 (Alkyl),
α-Monostearin LEU 248 (H-bond), GTP 600(H-bond), ASN 249 (H-bond), LYS254 (H-bond), GLN 11 (H-bond and C-H bond) LEU 255 (Pi-alkyl), ALA 180 (Pi-alkyl), ALA 354 (Pi-alkyl), ALA 316(Pi-alkyl), VAL 238 (Alkyl), TYR 202 (Alkyl), CYS 241(Alkyl), LYS 352(Alkyl)
1H5S 2-4-Ditert-butylphenol SER 195 (H-bond), GLY 193 (H-bond), GLN 192 (van der waals) HIS 57 (Pi-Pi T-shaped), CYS 42 (Pi-alkyl)
2-Palmitoylglycerol GLU 60(H-bond and C-H bond), ARG 39 (H-bond) CYS 42 (Alkyl), HIS 57 (Alkyl), TYR 99 (Alkyl), TRP 215 (Alkyl)
3-Hydroxy-β-damascone ASP 97 (C-H bond) TYR 99 (Alkyl), ARG 174 (Pi-alkyl), TRP 215 (Alkyl)
α-Monostearin THR 175 (H-bond) THR 98 (H-bond) ASP 97 (C-H bond) CYS 58 (Alkyl), CYS 42 (Alkyl), HIS 57 (Alkyl)