Table 9.

The inter-molecular interactions of the phytocompounds with sPLA2-IIA (PDB Id: 5G3N) refined by molecular dynamics simulations.

Inhibitor	Pi-Donor Hydrogen Bond	Carbon Hydrogen Bond	Pi-Sulphur	Pi-Pi Stacked	Pi-Pi T-shaped	Amide-Pi Stacked	Alkyl	Pi-Alkyl	Contact Residues
Methanone	Gly29	–	Cys44	–	Phe5	Gly29	Leu2, Ile9, Ala17, Ala18, Val30	Leu2, Phe5, His6[2], His47, Lys62	Ala1, Tyr21, Gly22, His27, Cys28, Tyr51, Phe63, Ala94, Phe98
Oxazole	–	Gly22	–	–	His47, Tyr51	–	–	Ala1, Lys62	Leu2, Phe5, His6, Ile9, Ala17, Ala18, Tyr21, Gly29, Val30, Cys44, Asp48, Tyr61, Phe98
Bis-Phenylethyl	–	–	–	Phe5, His6	Phe5	–	–	Phe5, Ala17, His47, Tyr51, Lys62	Leu2, Ile9, Ala18, Tyr21, Gly22, Cys28, Gly29, Val30