Table 7 The molecular docking data of the synthesized thiophene 2-carboxamide derivatives with 3ZMI (E. Coli)
Code | S (energy score) (Kcal/mol) | Rmsd (refine unit) | Interaction with ligand | Types of interactions | Distance (A) | rseq | E_conf |
|---|---|---|---|---|---|---|---|
3a | −7.5672 | 1.4487 | O-acetyl group with Met 208 O-carboxamide (Th2) with Ser 201 Thiophene ring with His 150 | H-donor H-acceptor π-H interaction | 3.40 2.96 4.12 | 1 | 12.7966 |
3b | −6.8908 | 1.3841 | O-carboxamide (Th2) with Arg 92 | H-acceptor | 2.92 | 1 | 25.5604 |
3c | −6.8945 | 1.5074 | N-aniline (Th5) with Ser 201 N1-azo group with Ser 201 Thiophene ring with His 150 | H-donor H-acceptor π- π interaction | 3.17 3.35 3.58 | 1 | 17.9663 |
5a | −6.1292 | 0.8206 | S-thiophene ring with Leu 152 | H-donor | 4.14 | 1 | 21.0952 |
5b | −7.3344 | 1.5308 | N2-azo group with Ser 201 Thiophene ring with His 150 Ph (Th2)with Phe 146 | H-acceptor π- π interaction π- π interaction | 3.00 3.88 3.58 | 1 | 24.7280 |
5c | −7.2949 | 1.5666 | Thiophene ring with His 150 Ph(Th2) with Phe 146 | π- π interaction π- π interaction | 3.78 3.95 | 1 | 23.9127 |
7a | −7.1277 | 1.2547 | O-carboxamide (Th4) with Ser 201 O-carboxamide (Th4) with His 254 Thiophene ring with Gly 198 Ph (Th2)with Phe 146 | H-acceptor H-acceptor π-H interaction π- π interaction | 3.27 3.00 4.78 3.68 | 1 | −49.7131 |
7b | −7.0293 | 1.3327 | O-carboxamide with Ala 250 | H-acceptor | 2.96 | 1 | −51.8681 |
7c | −7.8889 | 1.0667 | Ph (Th4)with His 150 | π- π interaction | 3.95 | 1 | −51.8923 |
Ampicillin | −5.5469 | 1.2420 | O-carboxylic ketone with Arg 168 O-β-lactam with Arg 168 Benzene ring with Arg 92 | H-acceptor H-acceptor π-cation interaction | 3.51 3.01 3.38 | 1 | 71.6361 |