Table 1.

Details of the top six compounds including boceprevir (10324367) from the docking analysis with M^pro substrate binding site. Residues forming H-bonds were shown in bold.

SL No	Ligand	MW. g/mol	Binding Energy (kcal/mol)	H-bond interactions P-L [Length in Å]	Other interactions
1	10324367	519.68	−6.8	NH(Thr26)-O [2.57] HD22(Asn142)-O [2.52] NH(Gly143)-O [2.12] HG(Cys145)-O [2.71] HE21(Gln189)-O [2.53]	Thr25#, Leu27#, His41#, Cys44#, Thr45#, Ser46#, Met49*, Phe140#, Leu141#, Ser144#, His163*, His164#, Met165*, Glu166#, Arg188#
2	58606278	517.66	−7.5	O(Thr26)–NH [2.85] O(Thr26)–NH [2.66] HD22(Asn142)-O [2.81] NH(Gly143)-O [1.89] HG(Cys145)-O [2.88] O(Glu166)–NH [2.14]	Thr25#, Leu27#, His41#, Cys44#, Ser46#, Met49*, Leu141#, His163#, Met165*, Leu167*, Pro168*, Arg188#, Gln189#, Thr190#, Gln192#
3	58605188	515.64	−7.4	HD22(Asn142)-O [2.51] NH(Gly143)-O [2.41] HG(Cys145)-O [2.81] O(Glu166)–NH [2.52]	Thr25#, Thr26#, Leu27#, His41*, Cys44#, Ser46#, Met49*, Phe140#, Leu141#, His163*, Met165*, Leu167#, Pro168*, Arg188$, Gln189#, Thr190#, Gln192#
4	59115738	517.66	−7.3	O(Thr26)–NH [2.73] HD22(Asn142)-O [2.43] NH(Gly143)-O [2.36] HG(Cys145)-O [2.89] O(Glu166)–NH [2.22]	Thr25#, Leu27#, His41#, Cys44#, Ser46#, Met49#, Phe140#, Leu141#, His163#, Met165*, Leu167*, Pro168*, Arg188#, Gln189#, Thr190#, Gln192#
5	58908774	477.6	−7.2	O(Thr26)–NH [2.60] HD22(Asn142)-O [2.53] NH(Gly143)-O [2.32] HG(Cys145)-O [2.84] O(Glu166)–NH [2.63] HE21(Gln189)-O [2.30]	Thr25#, Leu27#, His41#, Cys44#, Ser46#, Met49#, Phe140#, Leu141#, His163*, Met165*, Leu167#, Pro168*, Arg188$, Thr190#, Gln192#
6	58605473	477.60	−7.2	O(Thr26)–NH [2.65] HD22(Asn142)-O [2.54] NH(Gly143)-O [2.33] HG(Cys145)-O [2.82] O(Glu166)–NH [2.46] HE21(Gln189)-O[2.34]	Thr25#, Leu27#, His41*#, Cys44#, Ser46#, Met49#, Phe140#, Leu141#, His163*, Met165*, Leu167#, Pro168*, Arg188$, Thr190#, Gln192#
7	57841991	505.6	−7.2	NH(Gly143)-O [2.62] HE2(His163)-O [2.22] O(Glu166)–NH [2.33] NH(Glu166)-O [2.43] O(Arg188)–NH [2.20]	His41*, Met49*, Phe140#, Leu14#1, Asn142$, Ser144#, Cys145#, Met165$, Leu167$, Pro168$, His172#, Gln189$, Thr190#, Gln192#

#van der Waals, *Akyl and $ carbon-hydrogen bond.