In Silico Assessment of the Role of Iridoid in the Treatment of Zika and Influenza Virus Infection

Abstract

Iridoids have been showing anticancer, antiproliferative, cardioprotective, hepatoprotective, antihyperglycemic, and immune stimulatory activities. Zika and H3N2 viruses belong to the RNA virus category, which was responsible for the reoccurrence of epidemics and pandemics in the last decades. Both infections are the type of zoonotic diseases that transmit very fast. In this manuscript, we selected 59 iridoids (iridoid glycosides, secoiridoids, bis-iridoids, and non-glycosidic iridoids) and performed molecular docking (MD) interaction studies against PDB ID: 7VLG (Zika virus receptor) and PDB ID: 6EUY (H3N2 influenza virus receptor). MD interaction revealed that 2'-O-(4-methoxycinnamoyl) mussaenosidic acid and 6-O-trans-p-Coumaroyl–8-O-acetylshanzhiside methyl ester showed a maximum dock score of –8.6 kcal/mol and –9.2 kcal/mol against PDB ID: 7VLG and PDB ID: 6EUY, respectively. The MD interaction data was confirmed by MD simulation and MMPBSA analysis. MD simulation data showed that RMSD and RMSF were within the limit. MM/PBSA analysis data showed that free binding energy of –21.398 kJ/mol and –127.169 kJ/mol observed with 2'-O-(4-methoxycinnamoyl) mussaenosidic acid–7VLGand 6-O-trans-p-Coumaroyl–8-O-acetylshanzhiside methyl ester–6EUY, respectively. ADMET studies showed that both the final molecules were nontoxic in nature, but they required modification during formulation development. These data confirmed that if we reroute these iridoids toward Zika virus and influenza (H3N2) strains, it will be beneficial for mankind.