Table 4. Molecular docking results with interactive amino acids from SARS-CoV-2 MPP of top phytochemicals and approved MPP inhibitors.
|
No. |
Phytochemical name |
Molecular structure and interaction with MPP |
Binding Energy (kcal/mol) |
Ligand binding residues |
|
1 |
Paritaprevir |
|
-8.7 |
His-41, Met-49, Leu-141, Asn-142, Gly-143, Cys-145, His-164, Met-165, Glu-166, Leu-167, Pro-168, Asp-187, Arg-188, Gln-189, Thr-190, Gln-192. |
|
2 |
Lopinavir |
|
-7.9 |
Thr-26, Thr-25, Leu-27, His-41, Met-49, Tyr-54, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-164, Met-165, Glu-166, Leu-167, Pro-168, Asp-187, Arg-188, Gln-189, Gln-192, Thr-190. |
|
3 |
Azadirachtin |
|
-12.5 |
His-41, Ser-46, Met-49, Phe-140, Leu-141, Asn-142, Gly-143, Cys-145, His-163, His-164, Met-165, Glu-166, Pro-168, His-172, Gln-189, Thr-190, Ala-191. |
|
4 |
|
-9.0 |
Thr-26, Leu-27, His-41, Met-49, Pro-52, Tyr-54, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, Leu-167, Pro-168, His-172, Asp-187, Arg-188, Gln-189 |
|
|
5 |
|
-9.0 |
Leu-27, Ser- 46, Met-49, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, Mer-165,Glu-166, His-172, Arg-188, Gln-189, Thr-190, Gln-192 |
|
|
6 |
|
-8.8 |
His-41, Met-49, Pro-52, Tyr-54, Phe-140, Leu-141, Asn -142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, Leu-167, Pro-168, Asp-187, Arg-188, Gln-189, Thr-190, Ala-191, Gln-192.
|
|
|
7 |
|
-8.7 |
Met-41, Met-49, Tyr-54, Phe-140, Leu-141, Ser-144, Cys-154, His-163, His-164, Met-165, Glu-166, Leu-167, Pro-168, His-172, Asp-187, Arg-188, Gln-189, Thr-190, Ala-191, Gln-192 |
|
|
8 |
|
-8.6 |
His-41, Met-49, Pro-52, Tyr-54, Phe-140, Leu-141, Asn-142, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, Leu-167, Pro-168, Asp-187, Arg-188, Gln-189, Thr-190, Gln-192 |
|
|
9 |
Baicalin |
|
-8.4 |
Thr-25, Thr-26, Thr-27, Leu-27, His-41, Cys-44, Thr-45, Ser-46, Met-49, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, Met-165, Glu-166, Gln-189. |
|
10 |
Saponin |
|
-8.3 |
Thr-24, Thr-25, Thr-26, Leu-27, His-41, Cys-44, Thr-45, Ser-46, Met-49, Pro-52, Tyr-54, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, Leu-167, Pro-168, Phe-181, Asp-187, Arg-188, Gln-189
|
|
11 |
Sennoside A |
|
-8.3 |
Thr-24, Thr-25, Thr-26, His-41, Met-49, Leu-50, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, Glu-166, Pro-168, His-172, Gln-189, Thr-190, Ala-191
|
|
12 |
|
-8.2 |
Leu-27, His-41, Met-49, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, Met-165, Glu-166, Asp-187, Arg-188, Gln-189.
|
|
|
13 |
|
-8.0 |
Leu-27, His-41, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, Pro-188, His-172, Gln-189, Thr-190, Ala-191, Gln-192 |
|
|
14 |
Epigallocatechin-3-gallate |
|
-7.9 |
Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, His-172, Glu-166, Arg-188, Gln-189, Thr-190, Gln-192.
|
|
15 |
Carpaine |
|
-7.9 |
Met-165, Glu-166, Pro-168, Gln-189, Thr-190 |
|
16 |
Cusparine |
|
-7.9 |
His-41, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, Asp-187, Arg-188, Gln-189, Thr-190, Gln-192.
|
|
17 |
Piperitol |
|
-7.8 |
Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, Met-165, Glu-166, Pro-168, His-172, Gln-189, Thr-190, Ala-191 |
|
18 |
|
-7.8 |
His-41, Met-49, Tyr-54, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, Asp-187, Arg-188, Gln-189.
|
|
|
19 |
|
-7.8 |
His-41, Met-49, Tyr-54, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met165, Glu-166, Asp-187, Arg-188, Gln-189 |
|
|
20 |
Chlorogenic acid |
|
-7.8 |
Thr-25, Thr-26, Leu-27, His-41, Met-49, Phe-140, Leu-141, Asn-142, Gly-143, Ser-144, Cys-145, His-163, His-164, Met-165, Glu-166, His-172, Gln-189. |
