Table 8 The molecular docking data of the synthesized thiophene 2-carboxamide derivatives with 4D3V (B. subtilis)
Code | S (energy score) (Kcal/mol) | Rmsd (refine unit) | Interaction with ligand | Types of interactions | Distance (A) | rseq | E_conf |
|---|---|---|---|---|---|---|---|
3a | −8.2175 | 1.5172 | N-aniline (Th5) with Trp 329 Ph (Th2) with Gly 68 | H-donor π-H interaction | 3.17 3.98 | 1 | 24.3131 |
3b | −7.9612 | 0.9335 | N-carboxamide (Th2) with Met 221 O-acetyl group with Lys 360 Aniline (Th5) with Arg 65 Ph (Th2) with His 128 | H-donor H-acceptor π-H interaction π- π interaction | 4.23 2.92 4.11 3.90 | 1 | 18.0041 |
3c | −6.5618 | 0.9875 | N atom of azo group (N2) with Lys 211 Benzene ring (Th2) with Glu 194 | H-acceptor π-H interaction | 3.14 3.78 | 1 | 19.0186 |
5a | −7.2325 | 1.5263 | Benzene ring (Th2) with Arg 65 | π-H interaction | 4.19 | 1 | 20.4180 |
5b | −6.0805 | 1.1811 | Thiophene ring with Pro 196 | π-H interaction | 3.78 | 1 | 20.9885 |
5c | −7.3792 | 1.3171 | S-thiophene ring with Tyr 357 O-carboxamide (Th2) with Arg 65 O-acetyl group with Asn 64 Ph (Th2) with Arg 65 | H-donor H-acceptor H-acceptor π-H interaction | 3.37 2.89 3.08 4.83 | 1 | 33.2914 |
7a | −7.2786 | 1.3658 | H-acetyl group with Trp 238 Ph (Th5) with Trp 329 | H-π interaction π-H interaction | 3.87 4.45 | 1 | −51.9118 |
7b | −7.7337 | 1.2784 | N-NH2 (Th3) with Cys 66 N-aniline (Th5) with Met 221 Ph (Th4) with Arg 65 Thiophene ring with Phe 235 | H- donor H- donor π-H interaction π-H interaction | 3.68 3.70 3.77 4.65 | 1 | −53.0105 |
7c | −6.4323 | 1.2726 | N-carboxamide (Th4) with Asp 256 N-carboxamide (Th2) with Asp 256 O-acetyl group with Lys 257 O-acetyl group with Lys 260 Ph (Th4) with Lys 259 | H-donor H-donor H-acceptor H-acceptor π-H interaction | 3.29 2.96 2.93 2.98 4.34 | 1 | −45.5377 |
Ampicillin | −6.5350 | 1.3533 | O-carboxyl group with Glu 243 | H-donor | 2.86 | 1 | 78.6567 |