Table 1 List of RDRP protein residues participating in intermolecular interactions with phytochemicals.

From: Exploring Echinacea angustifolia for anti-viral compounds against Zika virus RNA-dependent RNA polymerase: a computational study

Complex

H-bond

Hydrophobic

Polar

Salt bridge

π-π/*π-cation

Positive

Negative

Glycine

RDRP-echinacoside

Arg731(2), Arg739, Ile799, Ser798, Trp797, Arg794, Tyr768, Cys711

Tyr609, Leu736, Ile342, Trp805, Pro744, Leu513, Met763, Tyr760, Ile799, Trp797, Tyr768, Leu767, Cys711

Ser663, His800, Ser798, Thr796, Thr795, Ser712, His713

 

Trp797

Arg731, Arg739, Arg794

Ash665, Glu735

Gly801

RDRP-rutin

Ser663, Ile799, Tyr609, Gln605, Arg483

Ile799, Trp797, Ile475, Tyr477, Met478, Cys711, Tyr609, Val606

Ser663, His800, Ser798, Thr608, Gln605

Lys458, Arg473

 

Lys458, Arg473, Arg483

 

Gly664, Gly604, Gly411

RDRP-echinacin

Arg473, Arg731, Ser663(2), Cys711

Met763, Leu513, Tyr609, Ile475, Leu736, Tyr768, Leu767, Trp805, Trp797, Ile799, Cys711

Thr796, Ser798, His800, Ser712, His713, Ser663

  

Arg473, Lys458, Arg731

Asp666, Ash665

Gly664, Gly801

RDRP-cynaroside

Ser798, Ile799, Ser663(2), Ash665, Tyr668(2)

Trp797, Ile799, Tyr609, Met763, Tyr760, Cys711, Leu513, Leu767, Tyr768, Leu736

Thr795, Thr796, Ser798, His800, Ser663, His713

 

Arg731

Arg731, Arg739

Ash665, Asp666

Gly664

RDRP-G8O-G8L

Trp797, Arg731

Ile342, Trp797, Met763, Tyr760, Leu736, Tyr768, Leu767, Trp805, Leu513, Leu516, Cys711

His800, Ser798, Thr796, Thr795, His713, Ser712

 

Arg731

Arg739

Glu735

Gly801