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