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.
The objective of this study is to analyze the chemical composition and volatiles present in two medicinal rice varieties of "karungkuravai" and "mappilai samba" and to investigate their total phenolic content and bio activity. Chemical composition of the rice varieties was analyzed using gas chromatography/mass spectroscopy (GC-MS), the volatile compounds are identified using static head space analysis (SHS) followed by GC-MS. Total phenolic content (TPC) is estimated using Folin Ciocalteu colorimetric method, antioxidant assay is done using 1, 1-diphenyl-2-picrylhydrazyl (DPPH) assay and ferric reducing antioxidant power (FRAP) assay. GC-MS and SHS analysis identified pharmaceutically important phytochemicals present in the rice variety. The compounds like "curlone" and "7-chloro-1,3-dihydro-5-phenyl-1-(trimethylsilyl)-2H-1-4-benzodiazapene-2-one" are identified for the first time in any rice variety. Phenols are found to be present in both rice varieties. Both rice varieties also showed antioxidant activity in both DPPH and FRAP assays and the IC 50 values were 91.08 μg/ml and 359.93 μg/ml for "karungkuravai" and "mappilai samba", respectively. . The correlation coefficient and regression analysis of total phenolic content with DPPH assay and FRAP assay show significant positive correlation coefficient values and coefficient of regression values.
Aromatic-aromatic hydrogen bonds are important in many areas of chemistry, biology and materials science. In this study we have analyzed the roles played by the π-π interactions in interleukins (ILs) and tumor necrosis factor (TNF) proteins. Majority of π-π interacting residues are conserved in ILs and TNF proteins. The accessible surface area calculations in these proteins reveal that these interactions might be important in stabilizing the inner core regions of these proteins. In addition to π-π interactions, the aromatic residues also form π-networks in ILs and TNF proteins. The results obtained in the present study indicate that π-π interactions and π-π networks play important roles in the structural stability of ILs and TNF proteins.
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