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Innovative Medicines & Omics Promising molecule against SARS-CoV-2 nucleocapsid

Residues ‑ hydrophobic contacts (A): Gln281, Thr282, Glu323, Thr325, Trp330, Thr332. (B): Gly335, Ala336. (D): Glu280, Gln 281, Thr282, Gln283. (A): Gln281, Glu323, Thr325, Pro326, Ser327, Typ330, (B): Thr334, Gly335, Ala336. (D): Gln281, Thr282, Gln283. (A): Arg259, Gln281, Thr282, Gly321, Glu323, Thr325, Ser327, Trp330, Thr332, Thr334. (B): Met317, Gly335, Ala336. (D): Arg276, Glu280, Gln283. (A): Arg259, Gln281, Thr282, Gly321, G

Table 1. Top five potential inhibitors identified for SARs ‑ CoV ‑ 2 nucleocapsid protein through high ‑ throughput virtual screening simulation

Number of hydrophobic contacts 12 13 Thr332. 16 11 Trp330. (B): Ala336. (A): Thr332. 9

Residues with hydrogen interactions (A): Ser327. (B): Thr334 (2x). (D): Glu280. (A): Thr332. (A): Gln281 (2x), Thr334. (B): Arg318, Ile320, Thr334. (D): Tyr360 (2x), Lys361, Phe363.

Quantity of hydrogen bonds 3 1 NA 0 1 10

Estimated binding energies (kcal/mol) −13.4 −13.1 −12.0 −11.9 −11.0

IUPAC Name triazaheptacyclo [16.7.1.02,17.03,11. 05,10.012,16.022,26]hexacosa-2,5 (10),6,8,11,16,18,20,22 (26)-nonane- hydroxy-4-phenylbutyl]-N-tert- 1-(1-{[4-(3-phenylquinoxalin-2- yl) phenyl] methyl} piperidin-4-yl) -2,3-dihydro-1H-1,3-benzodiazol 1,2,3,4-tetrazol-5-yl) pyridin-2-yl] phenyl} methyl) piperidin-4-yl]-2,3 -dihydro-1H-1,3-benzodiazol-2 benzimidazol-2-ylcarbamoyl) phenyl] methyl]-5,6-dihydroxy-4,7-bis[(
7-pyridin-3-yl-1,4,14 - 13,15-dione 2-[(2R,3S)-3-[(2S) -3-(benzylsulfanyl)-2- acetamidopropanamido]-2- butylbenzamide -2-one 1-[1-({4-[3-phenyl-5-(1H- -one N-(1H-benzimidazol-2-yl) -3-[[(4R,5S,6S,7R)-3-[[3-(1H-

BindingDB identifier BDBM6732 BDBM9614 BDBM15149 BDBM15179 BDBM7088

Volume 1 Issue 1 (2024) 118 doi: 10.36922/imo.3731