Search drug for anti-COVID19 based on in silico docking study

These results are based on the in silico docking study against different COVID-19 Proteins. The lowest Dock Score represents better binding to the specific receptor(protein) molecule.

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Sr No Ligand Target Binding Energy Docking Ranksort descending Generic Name Type Name of Target Name of Plant Edit Docking Score (General)
1 DB00027 6nur -8.30 Gramicidin D Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 1
2 HB01795 7PFN -1.10 Malvidin-3,5-diglucoside Ligand Crystal Structure of a Class D Carbapenemase_K73ALY Complexed with Imipenem Lythrum salicaria L., Rhododendron simsii Planch., Celastrus angulatus Maxim., Celastrus angulatus Maxim., Vitis vinifera L. 2
3 DB00027 qhd43415_1 -5.90 Gramicidin D Ligand Host translation inhibitor nsp1 3
4 DB00006 qhd43415_1 -5.30 Bivalirudin Ligand Host translation inhibitor nsp1 4
5 DB00050 qhd43415_1 -6.40 Cetrorelix Ligand Host translation inhibitor nsp1 5
6 DB00007 6lu7 -8.20 Leuprolide Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 6
7 DB00050 qhd43415_10 -7.70 Cetrorelix Ligand Non-structural protein 10 (nsp10) 7
8 DB00035 6vsb -8.70 Desmopressin Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 8
9 DB00007 qhd43415_1 -6.40 Leuprolide Ligand Host translation inhibitor nsp1 9
10 DB00007 qhd43415_10 -7.60 Leuprolide Ligand Non-structural protein 10 (nsp10) 10
11 DB00014 6lu7 -8.50 Goserelin Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 11
12 DB00006 qhd43415_10 -4.80 Bivalirudin Ligand Non-structural protein 10 (nsp10) 12
13 DB00014 6vsb -7.10 Goserelin Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 13
14 DB00035 6lu7 -8.00 Desmopressin Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 14
15 DB00027 6lu7 -6.90 Gramicidin D Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 15
16 DB00035 6nur -9.10 Desmopressin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 16
17 DB00027 6vsb -6.10 Gramicidin D Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 17
18 DB00006 6nur -8.10 Bivalirudin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 18
19 DB00006 6vsb -6.20 Bivalirudin Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 19
20 DB00050 6lu7 -7.80 Cetrorelix Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 20
21 DB00050 6nur -8.40 Cetrorelix Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 21
22 DB00035 qhd43415_10 -7.60 Desmopressin Ligand Non-structural protein 10 (nsp10) 22
23 DB00006 6lu7 -8.40 Bivalirudin Ligand The crystal structure of COVID-19 main protease in complex with an inhibitor N3 23
24 DB00014 qhd43415_10 -7.10 Goserelin Ligand Non-structural protein 10 (nsp10) 24
25 DB00050 6vsb -6.90 Cetrorelix Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 25
26 DB00007 6vsb -6.60 Leuprolide Ligand Prefusion 2019-nCoV spike glycoprotein with a single receptor-binding domain up 26
27 DB00014 6nur -9.30 Goserelin Ligand SARS-Coronavirus NSP12 bound to NSP7 and NSP8 co-factors 27
28 DB00014 qhd43415_1 -7.00 Goserelin Ligand Host translation inhibitor nsp1 28
29 DB00035 qhd43415_1 -6.60 Desmopressin Ligand Host translation inhibitor nsp1 29
30 DB00027 qhd43415_10 -6.30 Gramicidin D Ligand Non-structural protein 10 (nsp10) 30

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