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Table 1 Binding free energies of the top 10 screened compounds along with the amino acid residues involved in interactions. The amino acid residues shown in bold are involved in hydrogen-bonding interactions

From: Structural insights into inhibition of PRRSV Nsp4 revealed by structure-based virtual screening, molecular dynamics, and MM-PBSA studies

S.No.

Compound (ZINC ID)

Binding free energy (Kcal/ mol)

Amino acid residues involved in interactions via different types of bonding

1.

ZINC38167083

−10.0

Ser18, Ala38, His39, Leu41, Thr42, Gly43, Asn44, Val61, Gly63, Asp64, Thr134, Ile143, Thr145, Phe151

2.

ZINC16919178

−9.9

Phe3, Thr5, Ser9, Leu10, Asn11, Phe26, Pro78, Tyr92, Leu94, Val99, Pro101, Ile123, Gly127

3.

ZINC08792350

−9.5

Phe3, Thr5, Ser9, Leu10, Asn11, Val76, Pro78, Arg90, Val99, Tyr92, Pro101, Phe166, Asp192, Ile123, Leu196

4.

ZINC01510656

−9.4

Thr5, Ser9, Leu10, Asn11, Phe26, Val76, Pro78, Tyr92, Leu94, Val99, IIe123, Gly127

5.

ZINC08877407

−9.3

His39, Gly63, Asp64, Ala114, Cys115, Gly116, ASP117, Ser118, His133, Thr134, Gly135, Ser136, Lys138, Ile143, Thr145, Phe151

6.

ZINC32124273

−9.3

Phe3, Thr5, Ser9, Asn11, Phe26, Pro78, Lys79, Ala80, Tyr92, Leu94, Arg90, Val99, Pro101, Ile123, Thr124, Glu125, Ala126, Gly127

7.

ZINC00852708

−9.2

Thr5, Ser9, Leu10, Asn11, Phe26, Val76, Pro78, Tyr92, Leu94, Val99, IIe123, Gly127

8.

ZINC01225926

−9.2

Thr5, Ser9, Leu10, Asn11, Phe26, Val76, Pro78, Leu94,Tyr92,Val99, Ile123, Gly127

9.

ZINC02116980

−9.2

Gly63, Asp64, Ala114, Cys115, Gly116, Asp117,Ser118, His133, Gly135, Thr134, Ser136, Lys138, ILE143, Thr145, Phe151

10.

ZINC08790125

−9.2

Ser18, Ala38, Leu41, Gly43, Asn44, His39, Val61, Gly63, Asp64, Thr134, IIe143, Thr145, Phe151