Seawater fungi-derived compound screening to identify novel small molecules against dengue virus NS5 methyltransferase and NS2B/NS3 protease

Exploring the inhibitory potential of Nigella sativa against dengue virus NS2B/NS3 protease and NS5 polymerase using computational approaches

“…In silico investigations can save a significant amount of cash and time before proceeding to the experimental stage. Dengue virus replication depends on two proteins, NS5 polymerase and NS2BNS3 main protease complexes, 74 which are also the primary focus of antiviral drug research. A previous study 66 has used the same target receptors to identify the potential inhibitors from Carica papaya and their results from molecular docking and ligand chemistry have been compared with our 18 understudied phytocomponents of N. sativa which suggests that apigenin, nigellicine, nigellidine, dithymoquinone, taraxerol, campesterol, cycloeucalenol, and beta-sitosterol have been revealed as the most potential lead compounds.…”