In-silico modelling and identification of a possible inhibitor of H1N1 virus
Journal Title: Asian Pacific Journal of Tropical Disease - Year 2014, Vol 4, Issue 0
Abstract
Objective: To find the neuraminidase H1N1 inhibition potential of 4-hydroxypanduratin A and its derivatives along with associated binding mechanism through virtual screening and molecular docking. Methods: Initially, the structural templates for neuraminidase proteins were identified from structural database using homology search and performed homology and ab initio modeling to predict native 3D structure using Modeller 9.10 and I-TASSER server, respectively. The reliability of the three-dimensional models was validated using Ramachandran plot. The molecular docking was performed using Autodcok 4.2 and molecular interactions were analyzed through PyMol, Chimera and LigPlot. Results: The neuraminidase protein sequences of ADH29478, ADD85918, AEM62864 (2009) and AFO38701 (2011 ) from India were modeled and validated. 4-hydroxypanduratin A and its 88 derivatives were docked in to active binding pockets of neuraminidase. The guanidine group of residues Arg152 and Trp179 of ADH29478 (Chennai) and AFO38701 (Gwalior) neuraminidase models present in the hydrophilic domain (-OH and =O groups) was found to have molecular interactions with high binding affinities of -7.40 kcal/mol and -8.66 kcal/mol, respectively to 1-(2,4-dihydroxyphenyl)-3,3-diphenylpropan-1-one (CID: 19875815) than other FDA approved drugs such as oseltamivir, zana-mivir, and peramivir. Conclusions: 1-(2,4-dihydroxyphenyl)-3,3-diphenylpropan-1-one will be a breakthrough for further drug development against swine flu.
Poliomyelitis eradication: Rhetoric or reality
Since the launch of Global Polio Eradication Initiative in 1988, disease burden has been reduced by more than 99% globally. Lately, India has witnessed a year without a case of poliomyelitis. It no longer stands endemic...
Intestinal parasitic infections among school children of Northern Kathmandu, Nepal
Objective: To find out the prevalence of parasitic infection among school aged children and to make necessary recommendations for preventive measures. Methods: The stool samples were examined for evidence of parasitic in...
Burden estimation of dengue at National Public Health Laboratory, Kathmandu
Objective: To determine the burden of dengue in the patients visiting National Public Health Laboratory, Kathmandu. Methods: A cross sectional study was carried out at National Public Health Laboratory, Kathmandu from Ma...
Pharmacognostical and quality control parameters of Stellaria media Linn.
Objective: The present study was attempted to evaluate the pharmacognostical and quality control parameters of Stellaria media Linn. Method: The plant was studied for taxonomic characters, standardization parameters viz....
Antimalarial activity of Carica papaya (Family: Caricaceae) leaf extract against Plasmodium falciparum
Objective: To determine the antimalarial activity of the ethanol leaf extract of Carica papaya (C. papaya), blood stages of CQ-sensitive and CQ resistant strains against Plasmodium falciparum (P. falciparum) as target sp...