Theoretical investigation of the derivatives of favipiravir (T-705) as potential drugs for Ebola virus

Rhyman L., Tursun M., Abdallah H. H., Choong Y. S., PARLAK C., Kharkar P., ...Daha Fazla

5th Virtual Conference on Computational Science (VCCS), ELECTR NETWORK, 1 - 31 Ağustos 2017, ss.19-32 identifier

  • Yayın Türü: Bildiri / Tam Metin Bildiri
  • Doi Numarası: 10.1515/9783110568196-002
  • Basıldığı Ülke: ELECTR NETWORK
  • Sayfa Sayıları: ss.19-32
  • Anahtar Kelimeler: DFT, docking, T-705, Ebola, structure, spectroscopy, CHEMICAL FORMULAS, ANTIVIRALS, MOLECULES
  • Anadolu Üniversitesi Adresli: Evet

Özet

Density functional theory (DFT) method was used to compute the structural and vibrational parameters of favipiravir (T-705) in the gas phase. The functional used was B3LYP in conjuction with the 6-311++G(d,p) basis set. We also computed these parameters for unsubstituted T-705 and derivatives of T-705 by substituting fluorine by chlorine, bromine and the cyanide group. There is a good comparison between the computed and experimental parameters for T-705 and therefore, the predicted data should be reliable for the other compounds for which experimental data is not available. We extended our DFT study to include molecular docking involving the Ebola virus viral protein 35 (VP35). The docking results indicate that the T-705 and its chlorine and bromine analogues have comparable free energy of binding with VP35.