In Silico Exploration of Phytoconstituents From Phyllanthus emblica and Aegle marmelos as Potential Therapeutics Against SARS-CoV-2 RdRp

Table 2.

Binding affinity of phytocompounds with the target SARS-CoV2 RdRp.

Sr.no.	Compound name	Compounds CID	Binding energy (kcal/mol)	Interacting residues	Bond type	Bond distance (Å)
1.	Remdesivir	121304016	−19.36	Thr556 ^a	H bond	2.22
				Arg624	H bond	2.09, 1.92
				Asp623 ^a	H bond	2.08
				Cys622 ^a	H bond	2.07
				Asp452	H bond	1.83
2.	EBDGp	10930068	−23.32	Thr556 ^a	H bond	1.99
				Arg555	π-cation	6.57
				Asp623 ^a	H bond	1.60
				Asp452	H bond	1.76, 1.68
				Cys622 ^a	H bond	2.33
				Tyr619	H bond	2.06
				Asp760	H bond	1.49, 2.07
				Thr687	H bond	2.09, 2.76
3.	Marmelide	10212	−10.30	Thr556 ^a	H bond	2.02
3.	Marmelide	10212	−10.30	Arg624	H bond	1.79
4.	Seselin	68229	−10.1	Lys621	π-Cation	5.85
				Arg553	π-Cation	3.04
				Cys622 ^a	H bond	1.98
5.	Pedunculagin	442688	−1.57	Cys622 ^a	H bond	1.91
				Lys621	H bond	2.39
				Arg553	H bond	1.62
				Thr556 ^a	H bond	1.57, 2.05
				Asp760	H bond	1.78
6.	Chebulagic acid	442674	1.64	Arg555	H-bond	2.26
				Arg553	π-cation Salt bridge	4.30 2.87
				Arg624	H bond Salt bridge	2.10 3.08
				Asp623 ^a	H bond	0.59
				Cys621	H bond	2.76
				Asp760	H bond	1.69
				Tyr619	H bond	2.60

Abbreviations: SARS-CoV-2, severe acute respiratory syndrome coronavirus 2; RdRp, RNA-dependent RNA polymerase.

^aCommon interacting residues with SARS-CoV-2 RdRp.