Table 9.
Ligand Interaction information for top ranking drug with Nucleocapsid Protein of SARS-COV-2 (PDB ID 6M3M).
| Compound | Mode of Action | Hydrophobic | Polar | H-Bond | п-п stacking | Charged |
|---|---|---|---|---|---|---|
 |
Antimalarial | Chain A: Ala91, Ala51, Tyr110, Tyr112, Pro118 Chain B: Trp133, Val134, Tyr124, Pro68, Ile132, Phe67, Gly125 |
Chain A: Asn49, Thr50 | Chain B: Trp133 | Chain A: Tyr110, Chain B: Lys66 | Chain A: Arg108, Arg90, Arg90, Arg93 Chain B: Arg89, Arg69, Lys66 |
 |
Anti-HIV Protease inhibitor |
Chain A: Tyr112, Pro118, Ala51, Tyr110 Chain C: Val159, Tyr173, Trp133, Val134, Tyr124, Ala135, Pro68, Ile132, Phe67, Gly70, Gly125 |
Chain A: Asn49, Thr50, Ser52 Chain C: Thr55 |
Chain A: Thr50, Lys66, Chain B: Phe67 | Chain A: Arg108, Arg150 Chain B: Arg69, Lys66 | |
 |
Anti-HIV inhibitor |
Chain A: Tyr112, Tyr110, Ala51, Ala91, Pro152 Chain B: Phe67, Pro68, Trp133 Chain C: Val159 |
Chain A: Ser52, Thr50, Asn49 | Chain A: Tyr110, Tyr112, Ser52 Chain B: Arg69 |
Chain A: Tyr110, Lys66 | Chain A: Arg108, Arg93 Chain B: Lys66, Arg69 |
 |
Antibacterial | Chain A: Pro118, Ala91, Ala51, Tyr110, Tyr112 Chain B: Pro68, Phe67, Pro169 |
Chain A: Ser52 Chain B: Thr92 Chain C: Thr167 |
Chain A: Tyr112 Chain B: Lys66 |
Chain B: Lys66, Arg89 | Chain A: Arg150, Arg108, Arg93 Chain B: Arg89, Lys66 |
 |
Tyrosine Kinase inhibitor; Epidermal Growth Factor Receptor (EGFR) inhibitor | Chain A: Tyr110, Ala51, Pro152, Ala157 Chain B: Gly70, Pro68 Chain C: Tyr173, Val159, Leu162, Leu168, Leu160, Leu57 |
Chain A: Asn49 Chain B: Thr167, Gln71 Chain C: Gln161 |
Chain B: Arg69 | Chain A: Arg150, Arg93, Arg108 Chain B: Arg69, Lys66 |
|
 |
Antimalarial | Chain C: Leu160, Leu162, Leu168, Pro163, Gly165, Tyr173, Val159, Leu57 Chain B:Pro163, Gly70, Pro81, Pro68 |
Chain C: Gln161, Thr166, Gln164, Thr167 Chain B: Thr136, Gln71, Gln164, Gln84, Thr167 |
Chain C: Gly165, Chain B: Glu137 | Chain B: Glu137, Arg69, Chain A: Arg108 | |
 |
Antimalarial Drug Anti-arthritis |
Chain B: Pro81, Ile75, Pro74, Val73, Pro163, Gly70 Chain C: Leu168, Pro163, Leu162, Gly165 |
Chain B: Gln71, Gln164, Gln84, Ser79, Ser80 Chain C: Gln161, Thr166, Gln164, Thr167 |
Chain C: Leu162 | Chain B: Glu137 | |
 |
Tyrosine Kinase inhibitor; Epidermal Growth Factor Receptor (EGFR) inhibitor | Chain B: Trp133, Tyr124, Pro68, Phe67, Gly125 Leu168, Pro169 Chain A: Tyr112, Ala91, Ala51, Tyr110, Pro152 Chain C: Tyr173 |
Chain A: Asn49, Thr50, Ser52, Thr92 Chain B: Thr167, |
Chain A: Thr50 | Chain B Lys66 |
Chain A: Arg93, Arg108, Arg94 Chain B: Arg69, Lys66 |
 |
An irreversible Epidermal Receptor Growth receptor Tyrosine kinase |
Chain C: Val159, Tyr173, Pro118 Chain A: Tyr112, Ala51 Chain B: Trp133, Val134, Tyr124, Ala135, Pro68, Ile132, Phe67, Gly70 |
Chain C: Gln161 Chain B: Gln71 Chain A: Asn49, Thr50, Ser52 |
Chain B: Arg69, Trp133, Phe67 | Chain B: Lys66, Gly70, Ala135 | Chain B: Arg69, Lys66 |
 |
Antimalarial Drug | Chain C: Leu162, Pro163, Leu168, Gly165, Chain B: Pro163, Gly70, Pro81, Ile 75 | Chain C: Thr167, Thr166, Gln164, Gln161 Chain B: Gln84, Ser79, Asn76, Thr136, Thr77, Gln164, Gln71, Thr166 |
Chain B: Gly70 | Chain B: Glu137 | |
 |
Antiviral Drug |
Chain B: Ala126, Tyr124, Ile131, Ile 132, Trp133, Val134, Ala135, Gly125, Gly70, Chain A: Tyr110, Pro152, Ala51 Chain C: Val159 |
Chain B: Asn127, Gln71, Chain A: Thr50, Asn49 | Chain A: Arg150, Thr50, Chain B: Trp133, Lys66 | Chain A: Arg150, Lys66 Chain B: Lys128, Arg69 |