New thiazole, thiophene and 2-pyridone compounds incorporating dimethylaniline moiety: synthesis, cytotoxicity, ADME and molecular docking studies

Table 4 Interaction between drugs 1–9(a–f) and target proteins (4y72 and 2ra3) and their docking scores

Cpd no.	(PDB ID: 4y72)						(PDB ID: 2ra3)
	S (energy binding score) (Kcal/mol)	RMSD	Distance (A)	Binding interaction			S (energy binding score) (Kcal/mol)	RMSD	Distance (A)	Binding interaction
	S (energy binding score) (Kcal/mol)	RMSD	Distance (A)	Ligand	Receptor	Type	S (energy binding score) (Kcal/mol)	RMSD	Distance (A)	Ligand	Receptor	Type
5	− 7.9160	1.0834	3.03	N-Amino	Asp 86	H-donor	− 6.8706	0.9802	2.89	O-Amide	Gly 193	H-acceptor
									2.99	O-Carbonyl	Lys 60	H-acceptor
									4.64	Benzene ring	Phe 41	π–H
8f	− 7.9504	1.3730	3.51	N-Nitrile	Lys 130	H-acceptor	− 7.2367	1.3140	3.57	Cl-atom	Asp 189	H-donor
			3.88	Benzene ring	Ile 10	π–H			4.06	C-Benzene ring	His 57	H–π
			3.95	Benzene ring	Glu 12	π–H			3.95	Benzene ring	His 57	π–H
9d	− 8.1223	1.5557	3.17	N-Amino	Gln 132	H-donor	− 6.1324	1.2871	3.05	N-Nitrile	Asn 34	H-acceptor
			2.94	N-Amide	Ser 84	H-donor			3.68	Benzene ring	Gly 38	π–H
			3.38	N-Dimethylamino Benzene ring	Lys 130	H-acceptor
			4.16		Gly 11	π–H
9f	− 8.0945	1.4239	4.06	Benzene ring 6-benzene ring	Ile 10	π–H	− 5.9004	0.9566	3.07	N-Nitrile	Trp 237	H-acceptor
			4.45	Benzene ring	Thr 14	π–H			3.64	Benzene ring	Pro 92	π–H
			4.02		Lys 130	π–cation
Dox	− 8.8931	1.4144	2.72	O-Hydroxy	Asn 133	H-donor	− 6.2060	1.4534	3.00	N-Amino	Arg 96	H-donor
									3.67	Benzene ring	His 57	π–H
									4.53	Quninone ring	Gln 192	π–H

ISSN: 2661-801X