The receptor interaction of and the binding energy scores of the identified compounds, darunavir, and N3 into the N3 binding site in the SARS-CoV-2 main protease.

Compound	dG, kcal mol−1	E_Conf., kcal mol−1	E_Place, kcal mol−1	E_Refine	Receptor
				dG, kcal mol−1	Amino acid/type of bonding/distance (Å)/binding energy (kcal mol−1)
1	−5.1104	−20.7880	−7.4002	−8.2307	Met49/H-donor/3.51/−0.2
2	−3.6132	31.6316	−15.5250	−17.3981	—
3 (I)	−5.9328	31.6316	−15.5250	−17.3981	Met165/H-donor/3.26/−0.4
4	−6.2258	48.0913	−15.3310	−19.7152	Gln189/Pi-H/4.25/−0.7
5 (II)	−7.1973	122.4130	−18.0611	−21.2239	Met165/H-donor/2.71 and 3.28/−0.3 and −0.2 and Cys145/H-donor/3.68/−0.2
6 (III)	−7.5855	145.0424	−19.1410	−26.5002	Phe140/H-donor/2.93/−1.8 and Gln189/H-donor/3.29/−0.7, Met49/H-donor/3.58/−1.0
7	−8.2072	211.5644	−24.6113	−30.4412	Asn142/H-donor/3.05/−2.2 and Glu166/H-acceptor 3.53/−0.8
8	−5.7864	62.4023	−11.8787	−17.1581	Thr190/H-donor/2.25/−0.4
9	−5.8134	23.4276	−12.6033	−18.7543	His164/H-donor/2.56/−0.3, Met165/H-donor/3.75/−1.6 and Gln189/H-donor/2.47/−0.2
10	−7.6750	126.5861	−15.3358	−25.6531	Met165/H-donor/3.65/−0.4 and His163/H-acceptor 3.09/−2.3
11	−6.9873	128.	−21.1809	−20.2922	Met165/H-donor/1.75/−1.5, Met49/H-donor/1.95/−0.99, Cys145/H-donor/1.81/−0.51, Gln189/H-donor/2.01/−0.63 and His 163/H-donor/2.4/−0.41
Darunavir	−7.0415	−26.4826	−18.8722	−12.8003	Cys145/H-donor/3.95/−0.4, Met49/H-donor/3.35/−0.7, Gln189/H-donor/2.2/−0.42 and His41/H-Pi/3.33/−0.1
N3	−8.4767	−4.5013	−18.6098	−24.9301	Gln189/H-donor 2.96/−2.3, Glu166/H-donor/3.34/−0.6, Cys145/H-donor/3.99/−2.0, Glu166/H-acceptor 3.48/−0.6, His41/H-Pi/3.71/−0.7 and Asn/Pi-H/4.16/−1.2