About: Acarbose-derived hexasacharride in black, angiotensin 1-7 in red, Angiotensinamide in blue , Angiotensin 2 green, Dihydrostreptomycin in purple, Enviomycin in brown, Zanamir in cyan. Molecular dynamics simulation analysis of Fenoterol in black, Naratriptan in green, Laninamivir in red, Laninamivir octanoate in dark blue, Peramivir in purple, Rolitetracyclin in light blueand Viomycin in yellow.

7BUY

Quantitative structure-activity relationships,
molecular docking and molecular dynamics
simulations reveal drug repurposing candidates as
potent SARS-CoV-2 main protease inhibitors 2

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Details.

Scientist
"Anacleto Silva de Souza, Robson Francisco de Souza & Cristiane Rodrigues Guzzo "
Protein
3CLpro
Ligand
Acarbose-derived hexasacharride, angiotensin 1-7, Angiotensinamide , Angiotensin 2, Dihydrostreptomycin, Enviomycin, Zanamir
Simulation Duration
not available
InChIKey
Acarbose-derived hexasacharride (MBNITLCAVXHYER-DHAMQIFDSA-N) angiotensin 1-7 (PVHLMTREZMEJCG-GDTLVBQBSA-N) Angiotensinamide (JYPVVOOBQVVUQV-CGHBYZBKSA-N) Angiotensin 2 (CZGUSIXMZVURDU-JZXHSEFVSA-N) Dihydrostreptomycin (ASXBYYWOLISCLQ-HZYVHMACSA-N) Enviomycin (HPWIIERXAFODPP-GHBBWTPBSA-N) Zanamir (ARAIBEBZBOPLMB-UFGQHTETSA-N)
SMILES
Acarbose-derived hexasacharride (C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)CO)O)O)N[C@H]4C=C([C@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)CO) angiotensin 1-7 (CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N) Angiotensinamide (CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)N)N) Angiotensin 2 (CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N) Dihydrostreptomycin (C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(CO)O) Enviomycin (C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CO)CO)NC(=O)C[C@H]([C@@H](CCN)O)N)N) Zanamir (CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=C(N)N)
Molecular Formula
Acarbose-derived hexasacharride (C37H63NO28) angiotensin 1-7 (C41H62N12O11) Angiotensinamide (C49H70N14O11) Angiotensin 2 (C50H71N13O12) Dihydrostreptomycin (C21H41N7O12) Enviomycin (C25H43N13O10) Zanamir (C12H20N4O7)
Protein Details
3CLpro is also called the main protease (Mpro) and plays a major role in the viral replication. PLpro and 3CLpro cleaves the PP chain into 16 NSPs and out of the 16 NSPs generated, 11 NSPs are generated by the 3CLpro, making this protease one of the major targets for developing anti-SARS-CoV drugs
Ligand Details
"Acarbose-derived hexasaccharide, antimigraine drug (Naratriptan), anti-influenza drug (Peramivir), antibiotic drugs (Dihydrostreptomycin, Enviomycin, Rolitetracycline and Viomycin), possible biological inhibitors (angiotensin II and angiotensin 1-7), antihypotension agent (angiotensinamide) and inhalable drugs (Fenoterol, Zanamivir, Laninamivir, and Laninamivir octanoate)"
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