Table 2.

The ES, vdW and covalent interactions of inhibitor N3, psilacetin, psilocin, and psilocybine with SARS-CoV-2 Mprotease.

S. No.	Protein	Inhibitors	ES interactions	vdW interactions	Covalent bonds	Binding affinity (kcal/mol)
1.	Mprotease	N3	His163, His164, Phe140, Gly143, Glu166, His172, Gln189, Thr190, and Ala191	Thr26, His41, Thr24, Thr25, Met49, Ser144, Cys145, Leu141, Asn142, Asp187, Gln192, Met165, and Pro168	Cys145	–
2.	Mprotease	Psilacetin	His41, Tyr54, Glu166, Asp187 and Thr190	Met49, His164, Met165, Ley167, Pro168, Arg188, Gln198, Gln192	–	-6.0
3.	Mprotease	Psilocin	His41, Leu141, Cys145, His163, Gly143, Ser144, and Gln189	Thr25, Thr26, Leu27, Asn142, Met165, Phe140, Glu166, and His172	–	-5.4
4.	Mprotease	Psilocybine	His41, Asn142, Phe140, Leu141, Gly143, His163, Ser144, Cys145, Met165, His164, and Gln189	Thr25, Thr26, Leu27, Met49, Glu166, and His172	–	-5.8
5.	HIK-6	NAG, BMA, MAN, NDG	Asn110, Glu144, Gln147, Gln158, and Asn226,	Ser109, Val112, Pro145, and Ser227	Asn226	–
6.	HIK-6	Psilacetin	Ser106, Asn110, Gln158, Ser224, and Asn226	Phe103, Lys105, Ser109, and Val112	–	-4.1