Computational Studies of 1,2,3-Triazoles Derivatives against Yellow Fever Virus: DFT Based

A.B. Adegoke, T.M. Oyelowo, J.D. Sanusi

Abstract


Yellow fever virus belongs to a family called Flaviviridae. It is transmitted by some species of mosquitoes such as Sabethes, Haemagogus or Aedes mosquitoes. In this work, computational method was employed to study the cytotoxicity effect, drug potentials and inhibitory activities of some eight different triazoles derivatives against yellow fever virus protein receptor (1yks). All the compounds bind to the receptor with exceptional binding affinity of -9.7kcal/mol and -9.6kcal/mol from ligand 1b and 2a respectively. The two ligands also show high inhibition with the receptors as compared to the other ligands.  In addition, all the ligands pass the Lipinski rule of five (RO5) and the quantum chemical calculations shows that all the ligands are of high stability with the receptor under investigation. Hence, the ligands are of good drug candidate towards any form of Yellow fever virus.

Keywords: DFT, Yellow fever, Docking, Triazoles, Descriptors


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