Table 4 The molecular docking data of the synthesized thiophene 2-carboxamide derivatives with 2AS1 (Anti-oxidant)
Ligand | S (energy score) (Kcal/mol) | Rmsd (refine unit) | Interaction with ligand | Types of interactions | Distance (A) | rseq | E_conf |
|---|---|---|---|---|---|---|---|
3a | −8.1675 | 1.2616 | N-aniline(Th5) with Pro 145 | H-donor | 2.99 | 1 | 11.2872 |
3b | −9.3283 | 1.4389 | Aniline (Th5) with Ser 81 Aryl azo (Th4) with Trp 51 Ph (Th2) with His 175 | π-H interaction π-π interaction π-π interaction | 3.84 3.83 3.84 | 1 | 16.5201 |
3c | −9.1141 | 1.6664 | O-carboxamide (Th2) Arg 48 Ph (Th2) with Asp 146 Aryl azo (Th4) with Trp 51 Aniline (Th5) with His 175 | H-acceptor π-H interaction π-π interaction π-π interaction | 3.02 4.69 3.85 3.88 | 1 | 25.7050 |
5a | −8.7347 | 1.5232 | Aniline (Th5) Arg 48 Aryl azo (Th4) Trp 51 | π-H interaction π-π interaction | 4.14 3.70 | 1 | 23.4919 |
5b | −6.4382 | 1.5862 | O-carboxamide (Th2) Arg 72 O-acetyl group with Glu 135 Aniline (Th5) His 96 | H-acceptor H-acceptor π-π interaction | 3.04 3.12 3.65 | 1 | 21.0089 |
5c | −7.4535 | 1.5972 | N1-azo group with Ser 81 Thiophene ring with Asp 146 | H-acceptor π-H interaction | 3.24 4.37 | 1 | 24.2779 |
7a | −8.2395 | 1.5308 | O-carboxamide (Th2) with Trp 51 O-carboxamide (Th2) with His 52 | H-acceptor H-acceptor | 3.59 3.23 | 1 | −50.4239 |
7b | −6.0187 | 1.3779 | N-carboxamide (Th4) with Asp 148 N-amino group (Th3) with Asp 146 O-acetyl group with Arg 48 Thiophene ring with Ala 147 Ph (Th4) with Lys 149 | H-donor H-donor H-acceptor π-H interaction π-cation interaction | 3.49 2.90 3.10 4.32 3.44 | 1 | −53.7450 |
7c | −7.3131 | 1.7642 | S-thiophene with Ser 81 Cl-benzamide (Th4) with Leu 177 | H-donor H-donor | 3.91 3.27 | 1 | −52.8699 |
Ascorbic acid | −4.7248 | 1.0693 | O (Lac3) with His 181 O (Eth1) Leu 177 | H-donor H-donor | 3.16 2.88 | 1 | 87.5356 |