Molecular Docking, Dynamics Simulations, ADMET, and DFT Calculations: Combined In Silico Approach to Screen Natural Inhibitors of 3CL and PL Proteases of SARS-CoV-2

Table 1

Details of selected ligands.

Name	PubChem ID	Molecular weight	Molecular formula	Structure	Antiviral property
Caricaxanthin	44554791	552.9	C40H56O		Antidengue
Catechin	9064	290.27	C15H14O6		Anti-influenza, anti-HBV, anti-HSV, antiadenovirus, anti-HIV, antidengue, anti-CHIKV
Chlorogenic acid	1794427	354.31	C16H18O9		Anti-influenza, antihepatitis, anti-HSV
Coumaric acid	637542	164.16	C9H8O3		Anti-HIV, anti-influenza, antienterovirus, anti-CVA
Dasyscyphin C	11562458	504.6	C28H40O8		Antinodavirus
Gingerol	442793	294.4	C17H26O4		Anti-HCV, anticorona, anti-HRSV
Glycyrrhizin	14982	822.9	C42H62O16		Antiherpes, anti-corona-alpha, antiflaviviruses, anti-HIV, anti-influenza A, antipolio type I
Hyperoside	5281643	464.4	C21H20O12		Anti-HBV
Kaempferol	5280863	286.24	C15H10O6		Anti-influenza, anti-JEV, anti-HIV
Naringin	442428	580.5	C27H32O14		Anti-ZIKV, antidengue
Nimbaflavone	14492795	422.5	C26H30O5		Anti-influenza
Quercetin	5280343	302.23	C15H10O7		Anti-influenza, antiadenovirus, antisyncytial, antirhino
Rutin	5280805	610.5	C27H30O16		Anti-influenza, antidengue, antihepatitis
Violaxanthin	448438	600.9	C40H56O4		Antidengue
Zeaxanthin	5280899	568.9	C40H56O2		Antidengue
Zingiberene	521253	204.35	C15H24		Anti-HSV