Table 3.

Valid molecular docking scores were found between the H2 and H3 compounds under study and the amino acids of colorectal cancer (CRC) (ID: 7ZWA). Additionally, binding affinity and RMSD were also demonstrated for the compounds.

Bonds between compound atoms and 7ZWA active site residues
Compd.	Score (kcal/mol)	RMSD (Å)	Compd. atoms	Receptor atoms	Receptor residues	Interaction	d (Å)	E (kcal/mol)	Total E (kcal/mol)
H2	− 5.6203	1.8083	N 16	OE1	GLU 250 (A)	H-donor	3.14	− 4.1	− 30.860
			O 32	O	GLU 250 (A)	H-donor	2.95	− 1.4
			N 16	OD2	ASP 81 (A)	Ionic	3.16	− 3.5
			N 16	OE1	GLU 250 (A)	Ionic	3.14	− 3.6
H3	− 5.4409	1.6738	S 28	OD1	ASP 79 (A)	H-donor	3.95 3.80	− 1.3	− 30.1819
			S 28	OD2	ASP 79 (A)	H-donor	2.95	− 0.5
			O 21	NE	ARG 252 (A)	H-acceptor	3.95 3.80	− 3.4