Abstract
This research focuses on the in-silico study of ten synthesised indanone derivatives as dengue virus type-2 (DENV-2) NS2B/NS3 protease inhibitor using Wilchapong et al. 's homology protein crystal structure. The effort to prevent the infection and cure the disease were escalating as the dengue virus transmission has been classified as an emerging infectious disease. The Lamarckian genetic algorithm was employed in Autodock 4.2 to determine the binding modes and synthesised compounds conformation towards DENV-2 NS2B/NS3 protease homology protein crystal structure. The in-silico study reveals that the compound, 3g and 3h have the highest binding affinity and fit into the allosteric pocket of DENV-2 NS2B/NS3 serine protease with hydrogen bonding, the π-π stacking interaction and hydrophobic interaction.
Highlights
Dengue fever (DF), a mosquito-borne viral infection, is transmitted to humans through the bites of the infected female mosquitoes of Aedes aegypti and Aedes albopictus
The anti-inflammatory activity of the 6-hydroxyl-2-benzylidene-1-indanone was measured, and structure activities relationship of synthesised compounds was illustrated as presented in Figure 1.9 In this study, ten indanone derivatives have been synthesised as potential dengue virus type-2 (DENV-2) NS2B/NS3 protease inhibitors
The Fourier transform infrared (FTIR) spectra revealed the appearance of aromatic C=C band ranging at 1550–1650 cm–1 prove the formation of a,ß-unsaturated ketone.[12,13]
Summary
Dengue fever (DF), a mosquito-borne viral infection, is transmitted to humans through the bites of the infected female mosquitoes of Aedes aegypti and Aedes albopictus. Some of the indanone-based chalcone derivatives have been constructed based on the basic structure of Donepezil. These compounds have been studied mainly for its anti-Alzheimer activity and various other activities including anti-cancer, monoamine oxidase inhibitor, and the potential treatment of neurol.[4,5,6,7,8] The anti-inflammatory activity of the 6-hydroxyl-2-benzylidene-1-indanone was measured, and structure activities relationship of synthesised compounds was illustrated as presented in Figure 1.9 In this study, ten indanone derivatives have been synthesised as potential DENV-2 NS2B/NS3 protease inhibitors. Electron withdrawing substitution reduced di- or tri-methoxy reduced activity, but 3’-OMe, 4’-OH substitution significantly enhanced activity
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