Molecular docking analysis of bioactive compounds of Senegalia rugata against DENV-3 NS5 and DENV-1 NS2B/NS3 proteins of Dengue Virus

Abstract

Dengue virus (DENV) is a major global health concern, infecting 100-400 million people annually, with around 96 million developing mild to severe clinical symptoms. In this study, phytochemicals from Senegalia rugata were screened to identify compounds with high binding affinity against the non-structural proteins NS5 and NS2B/NS3 of dengue virus. Methyl palmitate showed the highest binding affinity to NS5 (-6.2 kcal/mol), followed by geranylacetone (-5.6 kcal/mol), with 2D interactions revealing that both compounds interact with the target through van der Waals, hydrogen, and alkyl bonds. Methyl salicylate exhibited the highest binding affinity to NS2B/NS3 protease (-5.4 kcal/mol), forming hydrogen and van der Waals interactions. The binding of methyl palmitate to NS5 and methyl salicylate to NS2B/NS3 indicates the potential of these compounds as inhibitors of these targets. Further in vitro and in vivo validation is necessary, to exploit the potential of these compounds as a drug candidate for the treatment of dengue.