Synthesis, antimicrobial and antioxidant activity of triazole, pyrazole containing thiazole derivatives and molecular docking studies on COVID-19

Table 5 Docking scores of compounds 12a -12 l and interacting amino acids of COVID-19 main protease (PDB ID: 6LU7)

Compound	Binding affinity (kcal/mol)	Interacting amino acid
Compound	Binding affinity (kcal/mol)	H-bond	Hydrophobic
12a	− 9.1	Phe140, Leu141, His163, Met165	His41, Ser144, Cys145, Glu166
12b	− 8.8	Leu141, Gly143, His163	Met49, Phe140, Ser144, Cys145, Glu166, Pro168, Thr190, Ala191
12c	− 8.3	Leu141, Gln189	Thr26, Leu27, His41, Met49, Ser144, Cys145, Pro168
12d	− 9.2	Leu141, Glu166, Gln189	His41, Ser144, Cys145, Met165, Glu166
12e	− 9.3	Phe140, Leu141, His163, Met165	His41, Phe140, Gly143, Cys145, Met165, Glu166, Gln189
12f	− 9.2	Phe140, Leu141, His163, Met165, Arg188	His41, Phe140, Gly143, Cys145, Met165, Glu166, Gln189
12 g	− 8.8	Glu166, Leu167	Met49, Asn142, Cys145, Met165, Glu166, Gln189, Thr190, Ala191,
12 h	− 8.7	Glu166, Leu167, Thr190	Leu27, His41, Met49, Cys145, Met165, Glu166, Pro168, Gln189, Thr190, Ala191
12i	− 8.7	Asn142, His164	Thr26, His41, Met49, Phe140, Gly143, Cys145, Met165, Glu166, Pro168
12j	− 8.3	Asn142, Thr190	His41, Cys145, Met165, Glu166, Leu167, Pro168, Gln189
12 k	− 9.1	Glu166. Leu167	Leu27, His41, Met49, Cys145, Met165, Glu166, Thr190, Ala191
12 l	− 8.2	Asn142, Thr190	Cys145, Met165, Glu166, Pro168

ISSN: 2661-801X