Table 1.

MM/PBSA binding free energy profile

S. no.	Compound	∆EVDW (kcal/mol)	∆EELE (kcal/mol)	∆GSOL-PB (kcal/mol)	∆GSOL-NP (kcal/mol)	∆Gbind-PBSA (kcal/mol)
1	TLR-Lead 1	$-24.42$	$-78.04$	$29.22$	$-2.49$	$-75.73$
2	TLR-Lead 2	$-10.40$	$-31.02$	$8.47$	$-1.07$	$-34.03$
3	TLR-Lead 3	$-35.03$	$-19.57$	$18.29$	$-3.05$	$-39.37$