Table 3 Interaction analysis with bond distance for the residues for the selected compounds.

From: Machine learning assisted in Silico discovery and optimization of small molecule inhibitors targeting the Nipah virus glycoprotein

Compounds

Conventional H-Bond Å

Carbon H-Bond Å

Halogen Å

Pi-Anion Å

Pi-Pi T-Shaped Å

Alkyl Å

5,279,171

Asp302 (5.35)

Tyr508 (7.17)

His281 (4.01)

Asp219 (4.85)

Trp504 (6.74), Phe458 (5.99, 6.46)

Val507 (5.92), Lys560 (5.64)

9,956,222

Thr218 (5.14), Arg236 (6.01)

Trp504 (4.73), Gln530 (6.96)

 

Glu579 (8.11), Gln559 (4.78), Asp219 (4.14)

 

Val507 (6.11), Lys560 (5.94), Ala532 (6.33)

154,701,550

Arg236 (6.99), Ala532 (3.84)

Gln490 (4.62)

Gln530 (6.26), Thr531 (4.66)

 

Trp504 (6.06)

Leu234 (4.80), Tyr280 (5.31)

138,567,123

Lys560 (4.46)

Glu505 (4.05), Asp302 (5.27), Tyr351 (7.34), His281 (5.99)

Trp504 (4.53)

 

Phe458 (5.61)

Val507 (5.65), Ile304 (7.00)

129,130,827

Gln556 (4.94), Gly506 (3.27), Ala532 (3.58)

Glu579 (6.44), Glu505 (4.68)

Gly489 (3.54), Thr531 (3.58)

  

Lys560 (5.18), Val507 (5.63)