Instruction of molecular structure similarity and scaffolds of drugs under investigation in ebola virus treatment by atom-pair and graph network: A combination of favipiravir and molnupiravir
Yükleniyor...
Tarih
2022
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Ltd
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The virus that causes Ebola is fatal. Although many researchers have attempted to contain this deadly infection, the fatality rate remains high. The atom-pair fingerprint technique was used to compare drugs suggested for the treatment of Ebola or those that are currently being tested in clinical settings. Subsequently, using scaffold network graph (SNG) methods, the molecular and structural scaffolds of the drugs chosen based on these similar results were created, and the drug structures were examined. Public databases (PubChem and DrugBank) and literature regarding Ebola treatment were used in the analysis. Graphical representations of the molecular architecture and core structures of the drugs with the highest similarity to Food and Drug Administration (FDA)-approved drugs were produced using the SNG method. The combination of molnupiravir, the first licensed oral medication candidate for COVID-19, and favipiravir, employed in other viral outbreaks, should be further researched for treating Ebola, as observed in our study. We also believe that chemists will benefit from understanding the core structure(s) of medication molecules effective against the Ebola virus, their inhibitors, and the chemical structure similarities of existing pharmaceuticals utilized to build alternative drugs or drug combinations.
Açıklama
Anahtar Kelimeler
Atom pair, Drug repurposing, Drug similarity, Favipiravir, Graph, Molnupiravir, Scaffold
Kaynak
Computational Biology and Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
101
Sayı
Künye
Gider, V. ve Budak, C. (2022). Instruction of molecular structure similarity and scaffolds of drugs under investigation in ebola virus treatment by atom-pair and graph network: A combination of favipiravir and molnupiravir. Computational Biology and Chemistry, 101, 1-11.
