Skip to main content

Table 4 Analysis of molecular interaction for the phytochemicals with Arginase-I

From: In silico studies of bioactive compounds from selected African plants with inhibitory activity against nitric oxide synthase and arginase implicated in asthma

S/N Plant source Phytochemicals Number of hydrogen bond formed Residues involved in hydrogen bond formation Residues involved in hydrophobic interaction Residues involved in π-stacking Binding energy (kcal/mol)
1. Azadirachta indica Nimbin 4 Asn130, Thr136, Ser137 And Asn139 His126 And Thr246 − 6.1
Nimbandiol 4 Ser137, Asn139, His141 And Gly142 His126 And Thr246 − 5.9
Nimbinene 1 Gly185 Thr134, Leu152 And Tyr188 Tyr188 − 6.3
Quercetin 3 His141, Asp181 And Glu277 Thr246 His126 and His141 − 7.4
2. Crinum glaucum Crinamine 2 Asn130 And Asp181 His126 His126 and His141 − 7.1
Lycorine 1 His126 Thr246 His141 − 7.0
3. Mangifera indica Catechin 5 Asp128, Ser137, His141, Asp183 And Asp234 Thr246 His126 and His141 − 7.0
Ellagic acid 6 Arg21, Asn130, Ser137, Asn139, Gly142 and Glu186 Thr246 − 8.3
Epicatechin 5 Thr136, Ser137, Asn139, His141 and Glu277 Thr246 His126 and His141 − 7.9
Gallic acid 4 Asp128, Asn130, Ser137 and Asp183 His126 His126 and His141 − 6.5
Kaempferol 5 Arg21, Asp128, Ser137, Asn139 and His141 His126 and Thr246 − 6.8
4. Synthetic drug Cromolyn Sodium 3 Ser137, Asn139 And Gly142 − 7.3
  1. Residues in bold letters are those found within the binding pocket of Arginase-I