Table 2.

Showing docking results of selected drugs with receptor SARS-CoV-2 spike protein (PDB: 6VYB). Where vdW = Van der Waals, Hbond = Hydrogen bond, and desolv Energy = desolvation energy and in Hbond name column UNK1 = selected drug compounds.

S. No.	Drug Name	Final Intermolecular Energy (Kcal/mol)	vdW + Hbond + desolv Energy (Kcal/mol)	Electrostatic Energy (Kcal/mol)	Inhibition Constant	Hbond name	Hbond length (Angstrom)	Residues involved in hydrophobic interaction
1.	Azithromycin	−4.60	−4.83	+0.23	832.15 uM	A:ARG214:HH21 - :UNK1:O20	1.72	Ala27,Tyr28,Thr29,Asn30,Trp64,Arg214,Asp215
						:UNK1:H - A:TYR28:O	1.67
						:UNK1:C31 - A:ASP215:OD1	3.11
						:UNK1:C31 - A:ASP215:OD2	2.98
2.	Doxorubicin	−6.38	−5.35	−1.04	98.42 uM	:UNK1:H66 - A:ASP215:OD2	1.83	Tyr28,Thr29,Asn30,Phe32,Phe59,Trp64,Arg214,Asp215,Gln218
						:UNK1:H67 - A:ASP215:OD1	2.31
						:UNK1:H65 - A:TYR28:O	1.80
						:UNK1:C6 - A:ASP215:OD2	3.30
						:UNK1:C2 - A:ASP215:OD1	3.42
3.	Exemestane	−5.49	−5.37	−0.12	94.22 uM	A:ARG214:HH11 - :UNK1:O11	2.02	Ala27,Trp64,Phe65,His66,Ile68,Arg214
4.	Gatifloxacin	−5.54	−3.62	−1.92	476.05 uM	:UNK1:H38 - A:ASP215:OD2	1.74	Ala27, Tyr28,Thr29,Asn30,Trp64,Arg214,Asp215
						A:TYR28:HN - :UNK1	2.66
5.	Sulbactam	−5.47	−3.05	−2.42	112.85 uM	A:ALA27:HN2 - :UNK1:O13	1.96	Ala27,Thr63,Trp64,Phe65,His66
						A:ALA27:HN3 - :UNK1:O14	1.75
						A:HIS66:HN - :UNK1:O7	2.02
						:UNK1:H23 - A:TRP64:O	2.01
6.	Tobramycin	−5.25	−4.80	−0.46	52.94 mM	A:ASN30:HN - :UNK1:O19	2.05	Tyr28,Thr29,Asn30,Phe32,Trp64,Leu21,Arg214,Asp215,Leu216,Pro217, Gln218
						A:ARG214:HH21 - :UNK1:O14	2.82
						:UNK1:H49 - A:TYR28:O	2.10
						:UNK1:H50 - A:TYR28:O	2.95
						:UNK1:H53 - A:ASP215:OD2	1.90
						:UNK1:H66 - A:ASP215:OD1	2.35
						:UNK1:H66 - A:LEU216:O	2.21
						:UNK1:H67 - A:ASP215:OD1	2.08
						:UNK1:C4 - A:ASP215:OD2	3.75
						:UNK1:C12 - A:TYR28:O	3.05