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Table 3 Analysis of molecular interaction for the Phytochemicals with NOS

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 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
  1. Residues in bold letters are those found within the binding pocket of NOS