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Computer-aided analysis of phytochemicals as potential dengue virus inhibitors based on molecular docking, ADMET and DFT studies.

J Vector Borne Dis 2017;5-62How to cite this URL: Qaddir I, Rasool N, Hussain W, Mahmood S.

Silybum marianum, Tanacetum parthenium, Fumaria indica, Solanum nigrum, Andrographis paniculata and Melissa officinalis which are locally present in Pakistan and India.They exhibited binding affinity ≥−8 kcal/mol against DENV4-NS4B.Furthermore, DFT based analysis revealed high reactivity for these nine phytochemicals in the binding pocket of DENV4-NS4B, based on E and band energy gap.Therefore, the main benefit of in silico drug designing is its cost-effectiveness in research and development of drugs.Benefits of using in silico methods can be exploited in all the stages of drug development, i.e.

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