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. 2018 Oct 3;13(10):e0203306. doi: 10.1371/journal.pone.0203306

Table 4. Molecular docking score of identified metabolites from chloroform and methanol extract of BRARP.

Name of the compound
Chemical formula Molecular weight (Da) Area (%) Docking score (Kcal.mol-1) Activity References
Chloroform extract  
(E)-2-Butenoic acid propyl ester C7H12O2 128.169 0.05 -4 ACE, Angiotensin-converting enzyme [36, 37]
Phenol C6H6O 94.111 0.05 -4.5 Antimicrobial [3738]
Sodium phenoxide C6H5NaO 116.093 0.06 -4.1
4-Pyridinecarboxylic acid C6H5NO2 123.109 0.05 -4.6 Anticancer (oral), Antidote, Orexigen [39]
s-Triazolo[4,3-a]pyridine C6H5N3 119.124 0.02 -4.6 Antimicrobial [40]
1,2-Benzenedicarboxylic acid C8H6O4 166.131 0.01 -5.8 Antimicrobial, antioxidant [41, 42]
Methanol extract  
2,2-Dimethoxybutane C6H14O2 118.174 0.04 -3.5 Antimicrobial, [43, 44]
2,3-Dicyanopropionamide C5H5N3O 123.113 1.19 -4.8 Antimicrobial [45]