Table 3 Analysis of molecular interaction for the Phytochemicals with NOS
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 | 2 | Gln247, Glu361 | Phe353 | – | − 8.0 |
Nimbandiol | 4 | Val185, Gly186, Gly355, Trp356 | Trp178, Val336 Trp447 | Trp447 | − 8.2 | ||
Nimbinene | 2 | Gln247, Gly355 | Gln247, Pro334, Val336, Phe353 and Trp447 | – | − 8.8 | ||
Quercetin | – | – | Leu193, Phe353 | Trp178 | − 9.1 | ||
2. | Crinum glaucum | Crinamine | 2 | Gly355, Trp356 | Phe353 | Trp178 | − 9.2 |
Lycorine | 2 | Gly355, Trp356 | Val185, Val418, Ala423 | – | − 8.5 | ||
3. | Mangifera indica | Catechin | – | – | Leu193, Phe353 | Trp178 | − 8.8 |
Ellagic acid | 4 | Arg183, Ser354, Trp356 and Glu361 | Trp178, Phe353 and Phe473 | Trp178 | − 8.7 | ||
Epicatechin | 2 | Ser226 and Ala227 | Ala181, Phe353 and Phe473 | Trp178 | − 8.4 | ||
Gallic acid | 3 | Asp444, Asn466 and Tyr475 | Pro106 and Phe468 | – | − 5.9 | ||
Kaempferol | 1 | Trp356 | Trp178, Leu193 and Phe353 | Trp178 | − 9.3 | ||
4. | Synthetic Drug | Cromolyn Sodium | 7 | Arg107, Asn180, Arg183, Gly355, Trp356, Leu469, Phe473 | Trp178, Phe353, Phe468, Ala472, Phe473, Tyr475 | Trp178 | − 10.7 |
5. | Substrate | N-Omega-l-arginine | 7 | Gln247, Tyr331, Gly355, Trp356, Tyr357, Glu361 and Asn366 | Val336 and Tyr357 | – | − 5.9 |