Eavluation of basil derived compounds for dengue fever treatment using computational techniques

Abstract

Extracted compounds from basils have been investigated for its effect to reduce the production of prostaglandins E2 via COX-21 in order to evaluate the use of basil in Dengue fever treatment. Docking method is a method that was used to investigating the binding affinity energy of the ligands with the receptor. The result of docking showed that there are 9 compounds in Basil which are accounting for 1% of Basil components have the lower binding energy comparing to arachidonic acid. These compounds are β-Selinene, γ-Muurolene, β-Bourbonene, γ-Gurjunene, β-Eudesmol, β-Bisabolene, (Z)-Muurola-3,5-diene, (Z)-Muurola-4(14),5-diene, -Cubebene. Moreover, there were 2 compounds are β-Selinene, γ-Muurolene have the lower binding energy when comparing to 2 NSAIDs standard drugs. Pharmacophore analysis was used to observe the interaction between the ligands and the receptor. The pharmacophore analysis shows that these 9 compounds bind to COX-2 active site in a similar way which is binding to the side pocket Val-523 position. Only 1 compound is β-Eudesmol had a high inhibitory activity in COX-2 while others showed only hydrophobic interactions. β-Eudesmol had the formation of a Hydrogen bond with Tyr-355 which can prevent the binding of arachidonic acid to COX-2. Therefore, in this study, the Basil did not show the high ability in inhibiting COX-2. Keywords: Dengue Fever, Dengue Virus, Cyclooxygenase 2, COX-2, Arachidonic acid Basil, Ocimum Basilicum var. thyrsiflora, docking, pharmacophore. 1 COX-