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Abstract

IN SILICO STUDIES ON Tithonia DiversifoliaDERIVED PHYTOCHEMICALS AS POTENT INHIBITOR OF CYCLOOXYGENASE

Author(s): OLUWAMODUPE CECILIA EJELONU*1,2,3, OLUSOLA OLALEKAN ELEKOFEHINTI1,2, IDOWU OLAPOSI OMOTUYI1,2, ISAAC GBADURA ADANLAWO

Objectives:Prostaglandins  released  by  the  activity  ofthebifunctionalenzyme,  cyclooxygenase  (COX)  are  involved  in  physiological  functions  such  as  protection  of  the stomach  mucosa,  aggregation  of  platelets  and  regulation  of  kidney  function.  Conversely,  prostaglandins  have  been  implicated  in  inflammation,  thereby  representing  an important target for non-steroidal anti-inflammatory drugs.Material and methods:In this study, natural compounds from Tithonia diversifolia (a known anti-inflammatory plant) have been evaluated for their interaction with COX in comparison with ibuprofen using computational methods. T. diversifolia phytocompounds were docked into COX active site  using  Autodock/Vina  Plugin  in  PyMol.Result:All  phytocompounds  from  T.  diversifolia  show  better  interactions  than  ibuprofen  with  myricetin  and  quercetin  having  the highest  binding  energy  of -9.1  Kcal/mol  (ibuprofen -6.2  Kcal/mol).Conclusion:  These  phytocompounds  can  be  considered  as  potential  COX  inhibitor  thereby  leading credence to the use of T. diversifolia as an anti-inflammatory plant. 

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