Synthesis, in silico studies and biological screening of (E)-2-(3-(substitutedstyryl)-5-(substitutedphenyl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole derivatives as an anti-oxidant, anti-inflammatory and antimicrobial agents

Table 4 Binding affinity of synthesized (E)-2-(3-(substitutedstyryl)-5-(substitutedphenyl)-4,5-dihydropyrazol-1-yl)benzo[d]thiazole derivatives against its respective targets (Kcal/mol)

Comp	PDB:2CAG	PDB:6COX	PDB: 1U4G	PDB:1EA1
Z1	− 9.8	− 8.6	− 7.8	− 10.5
Z2	− 11.3	− 10.0	− 8.7	− 10.4
Z3	− 9.2	− 10.8	− 9.2	− 11.3
Z4	− 10.8	− 9.0	− 8.8	− 10.6
Z5	− 10.5	− 9.7	− 7.9	− 10.4
Z6	− 9.1	− 9.2	− 9.3	− 10.6
Z7	− 9.9	− 11.1	− 8.1	− 9.9
Z8	− 10.5	− 9.1	− 8.6	− 10.5
Z9	− 10.1	− 8.8	− 7.9	− 10.0
Z10	− 9.9	− 10.7	− 8.8	− 10.7
Z11	− 9.2	− 8.1	− 7.7	− 10.0
Z12	− 9.2	− 9.4	− 7.6	− 10.4
Z13	− 10.6	− 10.0	− 8.2	− 11.0
Z14	− 10.6	− 10.3	− 9.0	− 10.4
Z15	− 9.8	− 9.0	− 8.0	− 10.6
Z16	− 8.3	− 9.1	− 9.1	− 10.5
Z17	− 9.2	− 9.1	− 7.9	− 10.9
Z18	− 9.4	− 8.7	− 7.6	− 10.6
Z19	− 7.8	− 8.4	− 7.2	− 10.0
Z20	− 9.0	− 7.4	− 6.9	− 10.0
STD	− 6.1	− 7.2	− 6.6	− 7.2

PDB:2CAG (Catalase compound II); PDB:6COX (Cyclooxygenase-2 (prostaglandin synthase-2) complexed with a selective inhibitor, SC-558 IN I222 space group); PDB:1U4G (Elastase of P. aeruginosa with an inhibitor); PDB: 1EA1 (cytochrome P450 14 alpha-sterol demethylase (CYP51) from Mycobacterium tuberculosis in complex with fluconazole)

ISSN: 2661-801X