Dengue virus belongs to the virus family Flaviviridae. Dengue hemorrhagic disease caused by dengue virus is a public health
problem worldwide. The viral non structural 2B and 3 (NS2B-NS3) protease complex is crucial for virus replication and hence, it is
considered to be a good anti-viral target. Leaf extracts from Carica papaya is generally prescribed for patients with dengue fever, but
there are no scientific evidences for its anti-dengue activity; hence we intended to investigate the anti-viral activity of compounds
present in the leaves of Carica papaya against dengue 2 virus (DENV-2). We analysed the anti-dengue activities of the extracts from
Carica papaya by using bioinformatics tools. Interestingly, we find the flavonoid quercetin with highest binding energy against
NS2B-NS3 protease which is evident by the formation of six hydrogen bonds with the amino acid residues at the binding site of the
receptor. Our results suggest that the flavonoids from Carica papaya have significant anti-dengue activities.AbbreviationsADME - Absorption, distribution, metabolism and excretion,
BBB - Blood brain barrier,
CYP - Cytochrome P450,
DENV - – Dengue virus,
DHF - Dengue hemorrhagic fever,
DSS - Dengue shock syndrome,
GCMS - – Gas chromatography- Mass spectrometry,
MOLCAD - Molecular Computer Aided Design,
NS - Non structural,
PDB - Protein data bank,
PMF - Potential Mean Force.
In the title compound, C11H12N2O3, the pyrazole ring system is essentially planar [maximum deviation = 0.002 (2) Å] and forms a dihedral angle of 66.93 (9)° with the benzene ring. In the crystal packing, pairs of intermolecular N—H⋯O and O—H⋯N hydrogen bonds connect neighbouring molecules into dimers, generating R
2
2(10) and R
2
2(8) ring motifs, respectively. The crystal structure is further stabilized by C—H⋯π interactions.
In the title compound, C11H17N3O3, the pyrazole ring is approximately planar, with a maximum deviation of 0.005 (2) Å, and forms a dihedral angle of 5.69 (13)° with the plane through the six atoms of the piperidine ring. In the crystal, pairs of intermolecular N—H⋯O hydrogen bonds form dimers with neighbouring molecules, generating R
2
2(8) ring motifs. These dimers are further linked into two-dimensional arrays parallel to the bc plane by intermolecular N—H⋯O and C—H⋯O hydrogen bonds.
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