Synthesis, antiviral, DFT and molecular docking studies of some novel 1,2,4-triazine nucleosides as potential bioactive compounds.

Affiliation

Khodair AI(1), El-Barbary AA(2), Imam DR(3), Kheder NA(4), Elmalki F(5), Ben Hadda T(5).
Author information:
(1)Department of Chemistry, Faculty of Science, Kafrelsheikh University, Kafrelsheikh, 33516, Egypt. Electronic address: [Email]
(2)Department of Chemistry, Faculty of Science, Tanta University, Tanta, 31527, Egypt.
(3)Department of Chemistry, Faculty of Science, Tanta University, Tanta, 31527, Egypt; Department of Basic Science, High Institute of Engineering & Technology, ElMahala, ElKobra, Egypt.
(4)Department of Chemistry, Faculty of Science, Cairo University, Giza, 12613, Egypt.
(5)Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Umm Al-Qura University, Makkah, Saudi Arabia.

Abstract

A novel series of nucleosides with potential antiviral activity have been synthesized and characterized using IR, MS, 1D NMR and 2D NMR data. The antiviral activity of the synthesized compounds was assessed against the Coxsackie B virus and Hepatitis A virus (HAV-10). The results revealed that compound 6 is equipotent to the standard drug Ribavirin against HAV-10. Also, some computational studies, such as the prediction of pharmacokinetic properties, toxicity, and bioactivity, have been done.