COVID-19  was   originated  in  Wuhan,   China,  in  December   2019  and  has   been  declared  a pandemic   disease  by  WHO.   The  number of infected  cases continues unabated  and   so  far,  no specific   drug approved  for  targeted   therapy.  Hence, there is a need for drug discovery from traditional medicine. Tiryaq-e-Wabai is a well-documented formulation in Unani medicine for its  wide   use  as  prophylaxis   during  epidemics  of   cholera,  plague  and   other  earlier  epidemic diseases. The objective of the current study is to generate in-silico evidence and evaluate the potency of Tiryaq-e-Wabai against SARS-CoV-2 spike (S) glycoproteinand main protease (3CLpro).  The  structures   of  all  phytocompounds  used   in  this  study   were  retrieved  from PubChem  database   and  some  were   built  using  Marvin   Sketch.  The  protein   structure  of  the SARS-CoV-2  S   glycoprotein  and  3CLpro   was retrieved  from  the   PDB  ID:  6LZG   and  7BQY respectively.  AutoDock   Vina  was  used   to  predict  top   ranking  poses  with   best  scores. The results  of   the  molecular  docking   showed  that  phytocompounds  of Tiryaq-e-Wabai exhibited good  docking   power  with  spike   glycoprotein  and  3CLpro.   Among tested compounds Crocin from Zafran and Aloin A from Sibr showed strong binding to spike glycoprotein and 3CLpro respectively.  Molecular   dynamics  simulation  confirmed   the  stability  of   the  S  glycoprotein-Crocin  and   3CLpro-Aloin  A  complexes.   The Unani formulation Tiryaq-e-Wabai has great potential to inhibit the SARS-CoV-2, which have to be substantiated with further in-vitro and in-vivo studies.

https://jddtonline.info/index.php/jddt/article/view/4993/4044