Table 3.

Binding free energy, number of noncovalent molecular interactions and RMSD.

Compound	ΔGb (kcal/mol)	Noncovalent Molecular Interaction				RMSD(Å)
		Hydro I Interaction	Atom of Compound	Residue	Distance (Å)
5a	−10.42	H-bonding	OH (8-membered ring)	G-2484	2.0	1.21
		H-bonding	N (thiadiazole)	G-2044	2.4
		H-bonding	N (thiadiazole)	G-2044	2.7
5b	−10.56	H-bonding	OH (8-membered ring)	G-2484	2.0	1.23
		H-bonding	N (thiadiazole)	C-2044	2.1
		H-bonding	N (thiadiazole)	G-2044	2.2
5c	−11.50	H-bonding	OH (8-membered ring)	G-2484	2.1	1.08
		H-bonding	C=O (ester)	G-2044	2.7
		H-bonding	C=O (ester)	G-2044	2.8
6a	−12.21	H-bonding	OH (8-membered ring)	G-2484	1.9	1.00
		H-bonding	C=O (ester)	G-2044	2.5
		H-bonding	C=O (ester)	G-2044	2.5
		H-bonding	NH2 (terminal)	C-2565	2.1
		H-bonding	NH2 (terminal)	C-2565	2.7
6b	−11.69	H-bonding	OH (8-membered ring)	G-2484	1.9	1.00
		H-bonding	C=O (ester)	G-2044	2.5
		H-bonding	C=O (ester)	G-2044	2.5
		H-bonding	N (thiadiazole)	G-2044	2.1
		H-bonding	N (thiadiazole)	G-2044	2.3
		H-bonding	NH2 (terminal)	C-2565	2.6
6c	−14.14	H-bonding	OH (8-membered ring)	G-2484	2.1	1.02
		H-bonding	C=O (ester)	G-2044	2.3
		H-bonding	C=O (ester)	G-2044	2.3
		H-bonding	N (thiadiazole)	G-2044	2.3
		H-bonding	NH2 (phenylglycinamide)	C-2565	1.6
6d	−15.09	H-bonding	OH (8-membered ring)	G-2484	2.1	1.02
		H-bonding	C=O (ester)	G-2044	2.3
		H-bonding	C=O (ester)	G-2044	2.3
		H-bonding	N (thiadiazole)	G-2044	2.2
		H-bonding	NH2 (phenylglycinamide)	C-2565	2.3
		Cation–π interaction	N (pyrrolidine)	G-2045	3.7