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

Table 4 Binding affinity of Compounds 12a-l and interacting amino acid residues of topoisomerase IV enzyme (PDB ID: 4URN)

Compound	Binding affinity (kcal/mol)	Interacting amino acid
Compound	Binding affinity (kcal/mol)	H-bond	Hydrophobic
12a	− 10.4	Thr34, Asn56, Asp76,	Asp35, Lys36, Ile46, Asn49, Asn56, Gly80, Met81, Pro82, Ile96, Gly121, Ala122, Val170, Lys180, Ala181
12b	− 10.6	Asn49, Asp52	Lys36, Glu45, Asn56, Asp76, Arg79, Met81, Pro82, Ile96, Lys180, Ala181
12c	− 10.4	Asn49, Asp52, Gly80	Thr34, Lys36, Asn49, Glu53, Met81, Ile96, Arg138, Lys180, Ala181
12d	− 10.7	Asn49, Asp52	Lys36, Arg79, Met81, Pro82, Ile96, Arg138, Lys180
12e	− 10.6	Asp52, Gly80	Lys36, Asn49, Glu53, Met81, Ile96, Arg138, Lys180, Ala181
12f	− 10.3	Asp52	Lys36, Val51, Asp52, Glu53, Arg79, Pro82, Ile96, Thr177, Lys180, Ala181, Leu201
12 g	− 10.1	Glu53, Gly80	Thr34, Asp35, Lys36, Glu45, Asp52, Glu53, Met81, Pro82, Ile96, Arg138, Lys180, Ala181
12 h	− 11.0	Asp52, Glu53, Gly80	Lys36, Asn49, Glu53, Met81, Pro82, Ile96, Arg138, Lys180, Ala181
12i	− 10.6	Asn49, Asp52, Gly80	Thr34, Lys36, Asn49, Glu53, Gly80, Met81, Pro82, Ile96, Ala122, Arg138, Ile178, Lys180, Ala181
12j	− 10.7	Glu45, Asn49, Asn56	Thr34, Lys36, Ile46, Asn49, Asp52, Glu53, Met81, Pro82, Ile96, Phe97, Ala122, Val170, Ile178, Lys180, Ala181
12 k	− 10.6	Asp52, Gly80	Thr34, Lys36, Asn49, Glu53, Met81, Pro82, Ile96, Arg138, Lys180, Ala181
12 l	− 10.0	–	Lys36, Ile46, Glu53, Tyr58, Arg79, Met81, Pro82, Ile96, Phe97, Ala122, Arg138, Val170, Lys180, Ala181

ISSN: 2661-801X