Table 3.

Calculated docking scores (in kcal/mol) of the compounds with the target protein.

Compds	H-RAS, GTP active form
	Docking score (ΔGbind)	Docked complex (amino acid–ligand) interactions	Distance [Å]
3a	− 7.9	Ser 34—compound 3a	2.12
		Ser 155—compound 3a	2.53
		Gln 37—compound 3a	3.29
		Val 40—compound 3a	2.92
		Met 108—compound 3a	3.29
		Leu 168—compound 3a	2.68
		Val 158—compound 3a	2.65
		Ala 53—compound 3a	3.03
		Met 111—compound 3a	2.43
		Ile 32—compound 3a	2.65
3b	− 5.6	Met 108—compound 3b	3.00
		Leu 168—compound 3b	3.46
		Lys 55—compound 3b	3.29
		Arg 69—compound 3b	2.78
		Val 40—compound 3b	2.63
		Ser 34 —compound 3b	2.48
		Ile 32—compound 3b	2.25
4a	− 8.8	Ser 34—compound 4a	3.02
		Ser 155—compound 4a	2.99
		Val 40—compound 4a	3.83
		Leu 168—compound 4a	2.73
		Met 111—compound 4a	2.85
		Ile 32—compound 4a	2.70
4b	− 7.36	Gln 37—compound 4b	2.65
		Gly 38—compound 4b	3.31
		Val 158—compound 4b	2.75
		Ala 53—compound 4b	3.10
		Ile 32—compound 4b	2.45
		Met 111—compound 4b	2.68
		Leu 168—compound 4b	3.57
		Asn 114—compound 4b	3.49
5a	− 11.16	Gln 117—compound 5a	3.17
		Asn 114—compound 5a	3.04
		Val 40—compound 5a	2.99
		Gln 37—compound 5a	3.09
		Lys 55—compound 5a	2.72
		Met 108—compound 5a	2.53
		Val 158—compound 5a	2.98
		Ala 53—compound 5a	3.05
		Leu 168—compound 5a	2.68
		Ile 32—compound 5a	3.32
		Glu 109—compound 5a	3.51
5b	− 6.86	Val 158—compound 5b	3.29
		Ala 53—compound 5b	3.25
		Met 108—compound 5b	3.08
		Val 40—compound 5b	3.12
		Leu 168—compound 5b	3.37
		Ala 36—compound 5b	2.59
		Val 158—compound 5b	2.48
		Arg 69—compound 5b	2.44
6a	− 9.74	Ser 34—compound 6a	3.00
		Gly 38—compound 6a	2.99
		Ile 32—compound 6a	2.53
		Met 111—compound 6a	2.42
		Leu 168—compound 6a	3.29
		Val 40—compound 6a	3.04
6b	− 7.07	Gly 38—compound 6b	2.93
		Gln 37—compound 6b	3.29
		Leu 168—compound 6b	3.29
		Ser 155—compound 6b	2.22
		Ala 113—compound 6b	2.46
		Met 111—compound 6b	2.58
		Ile 32—compound 6b	3.04
		Asn 114—compound 6b	3.32