Table 6.

Inhibition constant, energy values of docking simulation of M^pro with compounds.

Mpro docking with compounds	Inhibition constant (μM)	Binding energy	Ligand efficiency	Intermolecular energy	vdW + Hbond + desolv energy	Electrostatic energy	Torsional energy	Total internal unbound	refRMS
Citronellol	239.53	–4.94	–0.45	–6.73	–6.63	–0.1	1.79	–0.24	73.29
Eucalyptol	50.78	–5.86	–0.53	–5.86	–5.86	0.0	0.0	0.0	73.76
Alpha-terpineol	105.14	–5.43	–0.49	–6.02	–5.95	–0.08	0.6	–0.15	71.16
d-Limonene	159.51	–5.18	–0.52	–5.48	–5.49	0.01	0.3	–0.13	75.11
o-Cymene	219.4	–4.99	–0.5	–5.29	–5.29	0.0	0.3	–0.2	74.42
Alpha-pinene	77.63	–5.61	–0.56	–5.61	–5.61	0.01	0.0	0.0	71.1
3-Carene	103.88	–5.43	–0.54	–5.43	–5.44	0.0	0.0	0.0	74.49

All energy values are given in Kcal/mol.