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Table 5 Binding affinity and molecular interactions of Lupeol and reference standard drug against analgesic and inflammatory target proteins

From: Analgesic and anti-inflammatory potential of Lupeol isolated from Indian traditional medicinal plant Crateva adansonii screened through in vivo and in silico approaches

Docking complex Binding affinity Kcal/mol Residues involved in interaction
COX-2–Lupeol − 9.0 Arg44,Arg61*,Tyr373,Pro542
COX-2–Indomethacin − 8.4 Gln203*,His207,Lys211,Val291
nAChR–Lupeol − 8.5 Ile33,Ile36,Ile77,Val91,Tyr94,Met155
nAChR–Pentazocine − 7.0 Pro38,Cys39,Ile42,Leu68,Ala69,Leu70,Val72,Phe73
  1. Residues with * symbol indicates the hydrogen bonded interactions
  2. Residues without any symbol indicates Alkyl bonded interactions