Immunoinformatics and Molecular Docking Studies Predicted Potential Multiepitope-Based Peptide Vaccine and Novel Compounds against Novel SARS-CoV-2 through Virtual Screening

Table 4

Four FDA ligands selected by molecular docking studies and their properties evaluated by MOE, AutoDock, AutoDock Vina, and admetSAR.

Ligands	Binding energy; AD; (kcal/Mol)	-score; MOE; (kcal/Mol)	RMSD value	Molecular weight; (g/Mol)	A-logP value	H-Bond acceptor	H-Bond donor	Rotatable bond	Water solubility (logS)	Acute oral toxicity (kg/Mol)	Interacting residues	Lipinski’s rule of five violation
FDA-7	-7.0	-9.9153	1.7917	606.85	1.51	10	5	6	-3.015	4.709	VAL104; ARG105; ILE106; ASN151; PHE294	03
FDA-378	-7.9	-9.4894	1.9330	367.58	3.02	5	5	9	-2.598	2.964	PHE8; VAL104; ARG105; GLN107; GLN110; ASN151; ILE152; ASP153; SER158; PHE294	00
FDA-670	-7.8	-9.3083	1.8382	268.40	1.67	4	4	2	-2.993	3.251	VAL104; ARG105; GLN107; GLN110; ASN151; ASP153; PHE294	00
FDA-592	-7.6	-8.6105	1.8580	265.44	2.57	3	3	0	-2.579	3.738	VAL104; ILE106; GLN110; ASN151; ASP153; SER158; PHE294	00