Table 6 Docking results of 6TC and the selected hits from the docking-based virtual screening stating the hydrogen bonds and hydrophobic interactions

6TC (Ref)

Arg79—N of pyrazole

His45—phenyl moiety

3.05

3.19

\(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Ala129}} \hfill \\ {\mathbf{Ile109}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Leu}} \, {\mathbf{145}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Phe94}} \hfill \\ \end{gathered} \right\}{\text{Isopropoxybenzyl moiety}}\)

\(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Met49}} \hfill \\ {\mathbf{Ala71}} \hfill \\ \end{gathered} \right\}{\text{Benzo}} - {\text{thiophene moiety}}\)

\(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\mathbf{Ile78}} \hfill \\ {\mathbf{His45}} \hfill \\ \end{gathered} \right\}{\text{Pyrazole moiety}}\)

\(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\mathbf{Met27}} \hfill \\ \end{gathered} \right\}{\text{Benzyl moiety}}\)

CDI484583

His45—O of dimethoxybenzyl

Ile87—H of dimethoxybenzyl

2.68

2.35

\(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Leu145}} \hfill \\ {\mathbf{Ala71}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\text{Trp77}} \hfill \\ \end{gathered} \right\}{\text{Trimethyl pyrazolopyrimidine moiety}}\)

\(\left. \begin{gathered} {\text{Leu118}} \hfill \\ {\text{Pro119}} \hfill \\ \end{gathered} \right\}{\text{Phenyl moiety}}\)

\(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\text{Leu9}}0 \hfill \\ \end{gathered} \right\}{\text{Dimethoxybenzyl moiety}}\)

ENA153723

Arg79—O of acetamide

His45—O of acetamide

Asn30—O of acetamide

2.6

2.14

2.37

\(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Phe94}} \hfill \\ {\text{Met94}} \hfill \\ \end{gathered} \right\}{\text{Isobutyl phenyl moiety}}\)

\(\left. \begin{gathered} {\text{Met94}} \hfill \\ {\text{Leu9}}0 \hfill \\ \end{gathered} \right\}{\text{Triazole moiety}}\)

\(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Ala71}} \hfill \\ {\text{Ile87}} \hfill \\ {\text{Leu118}} \hfill \\ \end{gathered} \right\}{\text{Dimethyl phenyl moiety}}\)

3lp2_LP9

Arg79—O of hydroxy

His45—O of carboxylate

His45—O of carbonyl

Asn30—O of carboxylate

2.21

2.05

2.4

2.47

\(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Ala129}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Leu145}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Phe94}} \hfill \\ \end{gathered} \right\}{\text{Diethyl amino phenoxy moiety}}\)

\(\left. \begin{gathered} {\mathbf{Ala71}} \hfill \\ {\text{Il87}} \hfill \\ \end{gathered} \right\}{\text{Naphthyridine moiety}}\)

ZINC000003986735

His45—O of hydroxy

2.6

\(\left. \begin{gathered} {\mathbf{Phe143}} \hfill \\ {\mathbf{Leu126}} \hfill \\ {\mathbf{Pro91}} \hfill \\ {\mathbf{Ile109}} \hfill \\ \end{gathered} \right\}{\text{Methyl pyrimidine moiety}}\)

\(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Met49}} \hfill \\ {\mathbf{Phe94}} \hfill \\ \end{gathered} \right\}{\text{Piperazine moiety}}\)

\(\left. \begin{gathered} {\mathbf{Pro91}} \hfill \\ {\mathbf{Leu145}} \hfill \\ \end{gathered} \right\}{\text{Thiazole moiety}}\)

\({\text{Trp77}}\)—Chloro substitution on methyl phenyl moiety

Compound13509

Arg79—O of phenoxy moiety

His45—Phenoxy moiety

Met49—Triazole moiety

Trp77—N of triazole moiety

2.2

2.8

2.49

2.24

\({\mathbf{Ala71}}\)—Phenoxy moiety

\({\mathbf{Ala71}}\)—Thiazole moiety

Pro91—Ethyl pyrimidine moiety

Pro91—Piperidine moiety

\(\left. \begin{gathered} {\text{Met27}} \hfill \\ {\text{Leu52}} \hfill \\ \end{gathered} \right\}{\text{Triazole moiety}}\)