A multi-target approach for discovery of antiviral compounds against dengue virus from green tea

AbstractDengue virus (DENV) infection is one of the largest threats worldwide, and there is no any specific drug available in the market to combat its serious causes. In the present study, we attempted to screen the potential of green tea to inhibit DENV infection through known DENV multi-target, viz. nonstructural protein 1 (NS1), RNA dependent RNA polymerase domain (RDRP), and methyltransferase domain of non-structural protein 5 (MTD). A total of 25 bioactive compounds from the green tea were docked against the selected targets  that result into only three compounds with substantial binding affinity above − 9 kcal/mol. Evaluation of these docked complexes through molecular dynamics simulations suggested the considerable stability of Compound-1 and Compound-2 with selected DENV targets whilst no significant stability w as recorded for the Compound-3. Hence, Compound-1 and Compound-2 were concluded with potential inhibitory activity against DENV NS1, RDRP, and MTD; and suggested to validate their anti-dengue activity through in vitro and in vivo experiments.
Source: Network Modeling Analysis in Health Informatics and Bioinformatics - Category: Bioinformatics Source Type: research