Skip to main content
. 2021 May 25:1–30. doi: 10.1080/07391102.2021.1913228

Table 5.

Ligand Interaction information for top scoring drugs to inhibit the activity of main protease of SARS-COV-2 (5R80).

Compound Mode of Action Hydrophobic Polar п-п stacking H-Bond Charged
graphic file with name TBSD_A_1913228_ILG0033_B.gif Tyrosine Kinase inhibitor; Epidermal Growth Factor Receptor (EGFR) inhibitor Phe140, Leu141, GLY143, Cys145, Leu27, Cys44, Tyr54, Pro52, Met49, Met165, Leu167, Pro168 Asn142, Ser144, Thr26, Thr25, His163, Hie164, Gln189, Thr190, Gln192 Glu166   Hip41
Asp187
Arg188
Glu166
graphic file with name TBSD_A_1913228_ILG0034_B.gif Cystic Fibrosis Transmembrane
Conductance regulator		 Leu141, Gly143
Cys145, Met49
Met165		 Gln189, Hie164, His163, Gln189, Hie164, His163, Ser46 Gly143, Thr25, Thr24, Ser46   Hip41, Arg188, Glu166
graphic file with name TBSD_A_1913228_ILG0035_B.gif An irreversible Epidermal Receptor Growth receptor
Tyrosine kinase		 Phe140, Leu141, Gly143, Cys145, Met165, Cys44, Met49, Pro52, Tyr54 Hie172, Asn142, Ser144, Thr190, Gln189, Gln192, Thr25, Hie164, His163 Glu166, Thr190 Hip41 Hip41
Asp187
Arg188
Glu166
graphic file with name TBSD_A_1913228_ILG0036_B.gif Anti-HIV
Protease inhibitor		 Tyr54, Cys44, Met49, Phe140, Leu141, Cys145, Met165, Leu167, Pro168 Thr45, Ser46, Hie172, Asn142, Ser144, Thr25, His163, Hie164 Glu166 Hip41 Hip41
Asp187
Arg188
Glu166
graphic file with name TBSD_A_1913228_ILG0037_B.gif ꞵ2 adrenoceptors agonist, muscarinic receptor antagonist Leu167, Met165, Pro168, Phe140, Leu141, Met49, Gly170, Gly138, Val171 Gln189, Hie164, Thr190, His163, Gln192, Thr169, Hie172, Ser139, Asn142 Gly138, Glu166, Thr169 Hip41 Hip41, Arg188, Asp187, Glu166
graphic file with name TBSD_A_1913228_ILG0038_C.gif Antibacterial
Antineoplastic
DNA topoisomerase inhibitor		 Phe140, Leu141, Cys145, Gly143, Met49, Tyr54 Gln189, Thr190, Hie164, Asn142, Hie172 Glu166, Asn142, Phe140, Hie164, Glu166 Hip41 Hip41, Arg188, Asp187, Glu166
graphic file with name TBSD_A_1913228_ILG0039_B.gif   Pro168, Leu167, Met165, Met49, Cys44, Tyr54 Gln189, Thr190, Gln192     Hip41, Arg188, Asp187, Glu166
graphic file with name TBSD_A_1913228_ILG0040_B.gif Antimalarial Drug
Anti-arthritis		 Cys145, Met165, Gly143, Leu141, Phe140, Tyr54, Pro52, Met49, Cys44 Hie164, His163, Ser144, Asn142 Glu166 Hip41 Hip41, Arg188, Asp187, Glu166
graphic file with name TBSD_A_1913228_ILG0041_B.gif Anti-HIV Inhibitor Pro168, Leu167, Met165, Val186, Tyr54, Pro52, Met49, Cys44, Cys145 Gln189, Thr190, Gln192, Hie164, Asn142 Hie164   Hip41, Arg188, Asp187, Glu166
graphic file with name TBSD_A_1913228_ILG0042_B.gif Antimalarial Drug Met49, Leu27, Pro168, Leu167, Met165, Gly170, Leu141, Gly143 Gln189, Thr190, Gln192, Hie164, His163, Asn142, Hie172, Ser144, Thr25, Thr26 Glu166   Hip41, Arg188, Asp187, Glu166
graphic file with name TBSD_A_1913228_ILG0043_B.gif Tyrosine Kinase inhibitor; Epidermal Growth Factor Receptor (EGFR) inhibitor Leu167, Met165, Pro168, Met49, Tyr54, Cys44, Gly143, Cys145 Gln192, Gln189, Thr190, Hie164, Ser46, Thr45, Thr25 Gln189, Arg188   Hip41, Arg188, Asp187, Glu166
graphic file with name TBSD_A_1913228_ILG0044_B.gif Antimalarial Drug Met165, Pro168, Met49, Phe140, Leu141, Gly143, Cys145 Gln189, Thr190, Hie164, His163, Ser144, Asn142, Hie172 Asn142   Hip41, Arg188, Glu166
graphic file with name TBSD_A_1913228_ILG0045_B.gif Antiviral
Drug		 Ala191, Pro168, Phe140, Leu141, Cys145, Met49, Met165, Gly143 Gln189, Thr190, Hie164, His163, Ser144, Asn142, Hie172 Asn142   Glu166, Arg188, Hip41