Affiliations: [a] Department of Chemistry, Dezful Branch, Islamic Azad University, Dezful, Iran
| [b] Department of Chemistry, Payame Noor University, Bandar Abbas, Iran
| [c] Department of Chemistry, Payame Noor University, Tehran, Iran
| [d] Department of Physiology, School of Medicine, Iran University of Medical Science, Tehran, Iran
| [e] Institutitue of Biology, Biotechnology and Environmental Protection, Faculty of Natural Sciences, University of Silesia, Katowice, Poland
Correspondence:
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Corresponding author: Halimeh Rajabzadeh, Department of Chemistry, Dezful Branch, Islamic Azad University, Dezful, Iran. E-mail: [email protected] and Maryam Abbasi, Department of Chemistry, Payame Noor University, Tehran, Iran. E-mail: [email protected].
Abstract: Favipiravir (Fav) has become a well-known drug for medication of patients by appearance of COVID-19. Heterocyclic structure and connected peptide group could make changes for Fav yielding different features from those required features. Therefore, it is indeed a challenging task to prepare a Fav compound with specific features of desired function. In this work, existence of eight Fav structures by tautomeric formations and peptide group rotations were obtained using density functional theory (DFT) optimization calculations. Gas phase, octanol solution, and water solution were employed to show impact of solution on features of Fav besides obtaining partition coefficients (LogP) for Fav compounds. Significant impacts of solutions were seen on features of Fav with the obtained LogP order: Fav-7 > Fav-8 > Fav-4 > Fav-3 > Fav-2 > Fav-5 > Fav-1 > Fav-6. As a consequence, internal changes yielded significant impacts on features of Fav affirming its carful medication of COVID-19 patients.
Keywords: Favipiravir, LogP, chemical analysis, COVID-19, DFT
