Table 6.

The molecular docking data of the synthesized thiophene 2-carboxamide derivatives with 2MLM (S. aureus)

Code	S (energy score) (Kcal/mol)	Rmsd (refine unit)	Interaction with ligand	Types of interactions	Distance (A)	rseq	E_conf
3a	−6.9492	1.4683	S-thiophene ring with Asn 56 O-carboxamide (Th2) with Lys 117	H-donor H-acceptor	3.69 3.03	1	26.3509
3b	−6.6975	1.1433	S-thiophene ring with Asn 56 N-aniline (Th5) with Thr 122	H-donor H-donor	3.08 3.17	1	17.1511
3c	−6.5149	1.0726	S-thiophene ring with Gln 114 O-carboxamide (Th2) with Lys 117 Thiophene ring with Gln 120	H-donor H-acceptor π-H interaction	3.67 3.06 3.95	1	17.7282
5a	−6.2959	0.9967	S-thiophene ring with Asn 56 N-aniline (Th5) with Glu 47 N-aniline (Th5) with Glu 47	H-donor H-donor H-donor	3.63 3.02 3.12	1	24.9926
5b	−6.3089	0.8325	S-thiophene ring with Val 108 N-aniline (Th5) with Val 108 O-carboxamide (Th2) with Arg 139 O-carboxamide (Th5) with Arg 139	H-donor H-donor H-acceptor H-acceptor	4.38 3.17 3.20 3.14	1	23.4584
5c	−7.0550	1.0874	O-acetyl with Gln 120 Aryl azo (Th4) with Ala 46	H-acceptor π-H interaction	3.14 4.06	1	26.0452
7a	−7.0842	1.1622	S-thiophene ring with Glu 113 O-acetyl group with Gln 120 Aniline (Th5) with Arg 139	H-donor H-acceptor π-cation interaction	3.68 3.00 3.93	1	−57.4937
7b	−6.8518	0.9057	S-thiophene ring with Asn 56 O-carboxamide (Th2) with Lys 117	H- donor H-acceptor	4.09 2.97	1	−54.0559
7c	−6.7376	1.3201	N-amide (Th2) with Gln 120 Aniline (Th5) Ser 99 Anilide (Th4) Thr 122	H-donor π-H interaction π-H interaction	3.16 3.68 4.12	1	−50.5308
Ampicillin	−5.0480	1.3765	C-benzyl with Glu 47 N-amino group with Asn 56 S-thiazole with Glu 47 O-cyclic ketone with Lys 117 O-β-lactam with Lys 117 O-carboxylic ketone with Gln 55	H-donor H-donor H-donor H-acceptor H-acceptor H-acceptor	3.35 3.23 3.63 3.00 3.07 2.93	1	72.4682