Synthesis of thiazoloquinolinone derivatives: molecular docking, MD simulation, and pharmacological evaluation as VEGFR-2 inhibitors

Amiri, Zeinab; Bayat, Mohammad; Gheidari, Davood

doi:10.1186/s13065-025-01459-5

Table 3 Docking scores, and interactions of each synthesized compound (5a–l)

From: Synthesis of thiazoloquinolinone derivatives: molecular docking, MD simulation, and pharmacological evaluation as VEGFR-2 inhibitors

Compound	Docking score (kcal/mol)	Interaction residue
		Hydrogen bond		Hydrophobic	Charge	Van der walls	Unfavorable negative-negative	Other
		H-bonding	C-bonding	Hydrophobic	Charge	Van der walls	Unfavorable negative-negative	Other
5a	− 3.974	Arg1027		Leu889	Asp814, Lys868, Asp1046, Glu885	Ile888, Ile1025, Cys1024, His1026, Ile892, Val899, Cys1045, Gly1048Ala881, Ser884
5b	− 3.248	Lys868		Ala881, Arg1027	Glu885, Asp1046, Lys868	Leu889, Ile888, Ile1025, His1026, Asp814, Ser884, Leu1049, Gly1048
5c	− 4.075	Arg1027	Glu885	Leu1049, His1026	Asp1046, Asp814, Glu885	Ser884, Ile888, Ala881, Gly1048, Asp1028, Leu1019, Cys1024, Ile1025, Ile892	Asp814
5d	− 3.488	Arg1027,Lys868		Leu889, Ala881	Asp814, Lys868, Glu885, Asp1046	Ser884, Ile888, Ile1025, Cys1024, His1026, Ile892, Cys1045, Val899, Gly1048
5e	− 6.635	Asp1046	Asp814(2.63),His1026(2.75)	Leu1019, Val898, Ile892, Cys1024, Ile888	Asp1046, Glu885, Lys868	Val899, Cys1045, Ile1044, Ile1025, Leu813, Arg1027, Leu889
5f	− 4.076	Lys868, Asp814	Asp814	Arg1027, Cys817, Ala881	Lys868, Glu885, Asp1046	Ser884, Ile1025, His1026, Leu889, Gly1048, Ile888, Leu1049
5g	− 4.031	Arg1027	Glu885	Leu1049, Leu1019, Ala881, His1026	Asp814, Glu885	Asp1028, Asp1046, Gly1048, Ile888, Ser884, Ile892, Ile1025, Cys1024	Asp814	Ala881
5h	− 4.073	Lys868		Ala881, Ile888, Leu889	Glu885, Lys868, Asp1046, Asp814	Arg1027, Ile1025, Cys1024, His1026, Leu1019, Ile892, Cys1045, Val899, Gly1048, Ser884		Asp1046
5i	− 4.28	Arg1027		Cys1024, Leu1019, Leu889	Lys868, Glu885, Asp1046, Arg1027	Asp1028, His1026, Asp814, Ile888, Ile1025, Ile892, Ile1044, Cys1045, Val899
5j	− 4.55	Lys868	Asp814	Val899, Val916, Leu889	Lys868, Glu885, Asp1046	Cys1045, Ile1044, Ile888, Leu1019, Ile892, His1026, Cys1024, Ile1025, Arg1027, Gly1048
5k	− 3.561	Ser884,Lys868	Ser884,Asp814	Arg1027, Ile888, Cys817, Ala881	Lys868, Glu885, Asp1046	Ile1025, His1026, Leu889, Gly1048, Leu1049
5l	− 3.580	Ser884		Ile888, Ala881	Asp814	Leu889, Ile892, Leu1019, Cys1024, Leu813, Ile1025, Asp1046, His1026, Arg1027, Asp1028, Gly1048, Leu1049, Lys868, Glu885		Asp814

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ISSN: 2661-801X

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