About: Stability and flexibility of the selected flavonoid derivatives complexed with Mpro over the course of 100 ns. (A) is the RMS deviation and (B) is the RMS functions of the Cα of each complexes. Color codes denote: Quercetin-3-O-Neohesperidoside (A), Quercetin 3-Rhamnoside (B), Myricitrin (C), Rutin (D), and Myricetin 3-Rutinoside (E)

PDB ID – not available

Development of Effective Therapeutic Molecule from Natural Sources against Coronavirus Protease 1

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Scientist
Adewale Oluwaseun Fadaka,1,* Nicole Remaliah Samantha Sibuyi,1 Darius Riziki Martin,1 Ashwil Klein,2 Abram Madiehe,1,3 and Mervin Meyer
Protein
SARS-CoV-2 main protease
Ligand
Quercetin 3-O-Neohesperidoside , Quercetin 3-Rhamnoside (B), Myricitrin (C), Rutin (D), and Myricetin 3-Rutinoside
Simulation Duration
200-ns
InChIKey
DRLFMBDRBRZALE-UHFFFAOYSA-N
SMILES
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Molecular Formula
C13H16N2O2
Protein Details
Mpro, a cysteine protease plays a critical role in viral protein maturation by cleaning proproteins after their translation into the host cell cytosol. The inhibition of viral protease can reduce the assembly of mature viral particles.
Ligand Details
Melatonin is a small lipophilic indole amine hormone of the pineal gland that is secreted at night. In both human and mammals, it plays a vital role in harmonization of circadian rhythms
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