Table 1.

Types of NSAID interactions with amino acids involved in enzyme catalysis (SARS-CoV-2 3CLpro).

CID	Compound	EX-8	Ex-100	N-HP	N-HB	N-Cation-π	N-π - π
156391	Naproxen	−6.3	−6.8	12	2	0	0
180540	Ketoprofen	−6.7	−6.9	16	5	0	0
181817	Ketorolac	−6.3	−7.2	8	2	0	0
184147	Nefopam	−6.8	−7.8	9	1	0	0
2206	Phenazone	−5.1	−6	6	1	0	0
25273599	Talniflumate	−8.7	−9.3	21	2	1	0
2662	Celecoxib	−8.2	−8.2	6	3	0	0
3033	Diclofenac	−6.2	−6.6	3	3	0	0
3058754	Deracoxib	−7.7	−8	8	4	0	0
3177	DUP-697	−7	−7.4	8	1	0	0
3242	Epirizole	−5.8	−6.7	10	1	0	0
4037	Meclofenamic acid	−6.1	−6.9	12	2	0	0
4044	Mefenamic acid	−6.2	−7	13	2	0	0
4237	Mofezolac	−6.6	−6.9	16	2	0	0
4306515	SC-560	−6.8	−7.1	10	2	0	0
4614	Oxaprozin	−6.9	−6.9	13	2	0	0
4754	Phenacetin	−4.7	−5.4	6	0	0	0
4781	Phenylbutazone	−6.4	−6.9	14	0	0	0
5090	Rofecoxib	−7	−7.1	14	1	0	0
5280933	Gamma-linolenic acid	−4.9	−5.3	16	2	0	0
54676228	Piroxicam	−7.7	−8.1	8	3	0	0
54677470	Meloxicam	−7.8	−8.1	8	2	0	0
54677972	Isoxicam	−8.3	−8.5	9	3	0	1
5509	Tolmetin	−6.2	−6.4	8	2	0	0
6604822	AM-404	−6.1	−6.5	28	1	0	0
688461	Etodolac	−7.4	−7.6	12	2	0	0
6997572	Carprofen	−7.4	−7.8	11	4	0	0

CID= Compound ID number.

EX-8 = ΔG (kcal.mol_-1 for exhaustiveness 8).

EX-100 = ΔG (kcal.mol_-1 for exhaustiveness 100).

N-HP = number of hydrophobic contacts.

N-HB = number of hydrogen bonding.

N-Cation-π = number of cation-π contacts.

N- π - π = number of π - π contacts.

Correlation-coef (EX-8,EX-100) = 0.95.