Table 4.

Top hits of bioactives of Giloy, Bhumi amla and Amla with COVID-19 M^probased on extra precision method (XP) of Glide.

Bioactive name	Docking score	Glide emodel	XP GScore	MMGBSA ΔGBind	Molecular simulations
					ΔG Bind	EEL	Vdw
Remedesivir	−9.27	−89.55	−9.27	−63.50	−47.59	−60.85	−30.30
Amritoside	−11.28	−83.05	−11.33	−60.35	−34.21	−36.16	−47.54
Pectolinarin	−9.55	−84.07	−9.56	−54.02	−32.14	−24.73	−44.63
Astragalin	−7.87	−72.75	−7.90	−50.08	−31.19	−33.89	−37.14
Apigenin-6-C-glucosyl7-O-glucoside	−11.34	−90.28	−11.34	−50.50	−34.68	−65.08	−36.92
7-Ketositosterol	−5.75	−40.67	−5.75	−46.67	−29.81	−10.60	−39.51
20a-Hydroxy ecdysone	−7.52	−55.15	−7.52	−44.45	−12.90	−15.13	−20.33
Chlorogenic acid	−9.07	−57.89	−9.07	−42.53	−22.64	−28.67	−28.56
Ellagic acid	−6.42	−53.03	−6.42	−40.69	−13.91	−13.35	−21.82
cyanidin	−6.76	−54.88	−6.76	−39.92	–	–	–
Tinosporine B	−5.05	−50.62	−5.05	−39.69	−19.47	−13.80	−29.93
Quercetin	−8.27	−51.81	−8.27	−38.77	−22.51	−18.07	−31.02
Epicatechin	−7.19	−51.55	−7.19	−38.00	−21.50	−19.48	−26.96
Apigenin	−7.05	−45.03	−7.09	−32.88	–	–	–
Epigallocatechin	−7.62	−50.05	−7.62	−32.69	–	–	–
Phyllaemblic acid C	−6.04	−33.94	−6.04	−11.98	–	–	–
Paracetmol	−6.23	−32.21	−6.23	−27.05	–	–	–

(Docking score, glide emodel, XP Gscore and binding energies (kcal/mol) from ΔG bind from Prime MM/GBSA. MM/GBSA binding energy (ΔG bind, kcal/mol), electrostatic (EEEL) and Van der Waals (EVdw) energy contribution of EMM from molecular simulations).