TABLE 3.

Docking outcomes of major compounds in the NS essential oil against the human pancreatic α-amylase protein.

Compound	Binding energy (kcal/mol)	Involved receptor residues	Type of interactions
α-Phellandrene	−5.9	Tyr62, His299, Asp197, Asp300, Arg195, Trp58, Trp59, Leu165	Pi-Sigma, Pi-Pi stacked, VDW
β-Cymene	−5.8	Tyr62, His299, Trp58, Asp197, Asp300, Ala198, His101, Trp59, Leu165	Pi-Sigma, Pi-Alkyl, Pi-Pi stacked, VDW
4-Caranol	−5.9	Asp197, Tyr62, His299, Trp58, Trp59, Asp300, Arg195, Ala198, His101, Leu165	HB, Pi-Sigma, Pi-Alkyl, VDW
Thymol	−6.0	Tyr62, His299, Asp197, Trp58, Trp59, Asp300, Arg195, His101, Leu165	Pi-Sigma, Pi-Alkyl, Pi-Pi stacked, VDW
α-Pinene	−5.6	Tyr62, His299, Trp58, Trp59, Asp300, His101, Leu165	Pi-Sigma, Pi-Alkyl, VDW
β-Pinene	−5.5	Tyr62, His299, Trp58, Trp59, Asp300, Asp197, His101, Leu165	Pi-Sigma, Pi-Alkyl, VDW
Acarbose	−8.2	Asp300, Arg195, Glu233, Asp353, Asp356, His305, Thr163, Tyr62, His101, His299, Ile235, Asn352, Asp197, Ala198, Leu162, Leu165, Trp58, Trp59, Trp357, Val98, Val354, Ile235	HB, VDW

Abbreviation: HB, Hydrogen Bond; VDW, Van der Waals forces.