Table 2.

Molecular modeling of the top 5 docked models of β-CD:TFR inclusion complex (A) and β-CD:TFR inclusion complex interaction against SARS-CoV-2 (M^Pro) protease inhibitors (B).

(A)	β-CD:TFR
	Patchdock server			FireDock server
S. No.	Scorea	Area (Å2)b	ACE kcal/molc	Global Energy kcal/mold	Attractive VdW kcal/mole	Repulsive VdW kcal/mole	ACE kcal/molf
1	3274	386.10	−234.04	–33.73	−12.76	2.35	−10.44
2	3260	379.30	−242.05	–33.69	−12.98	1.31	−10.00
3	3200	373.50	−239.37	–33.46	−12.31	1.38	−10.27
4	3194	377.10	−221.22	–33.41	−12.21	1.60	−10.25
5	3156	331.60	−206.78	–33.21	−12.33	2.15	−10.29
(B)	β-CD:TFR/SARS-CoV-2 (MPro) protease inhibitors
1	5586	657.29	−198.97	−6.22	−10.27	3.54	−9.84
2	5237	708.63	−132.87	−11.37	−11.29	4.39	−3.86
3	5318	718.24	−149.27	−9.86	−9.89	4.12	−3.17
4	5407	696.87	−186.03	−8.43	−6.38	3.97	−4.19
5	5163	712.27	−190.12	−16.87	−14.37	6.83	−6.57

^aGeometric shape complementarity score.

^bApproximate interface area size of the complex.

^cAtomic contact energy.

^dIndicating binding energy of the solution.

^eRepresenting contribution of the van der Waals energy to the global binding energy.

^fACE shows the contribution of the atomic contact energy (ACE) to the global binding energy.