Abstract:The SARS-CoV-2 virus is a major problem in the world right now. Currently, all the attention of research centers and governments globally are focused on the investigation of vaccination studies and the discovery of small molecules that inhibit the SARS-CoV-2 virus in the treatment of patients. The goal of this study was to locate small molecules to be used against COVID19 instead of favipiravir. Favipiravir analogues were selected as drug candidates from the PubChem web tool. The RNA dependent RNA polymerase (… Show more
“…MM-PBSA analysis is significant to determine the relationship between drug candidate and target protein. In this analysis, the interaction energy can be calculated in picosecond level to evaluate the stability of drug – protein complex (Aktaş et al, 2020 ). MM-PBSA analyses between coumarins 3 , 5 , 16 and remdesivir are performed by using nanoscale molecular dynamics (NAMD) and visual molecular dynamics (VMD) software.…”
“…MM-PBSA analysis is significant to determine the relationship between drug candidate and target protein. In this analysis, the interaction energy can be calculated in picosecond level to evaluate the stability of drug – protein complex (Aktaş et al, 2020 ). MM-PBSA analyses between coumarins 3 , 5 , 16 and remdesivir are performed by using nanoscale molecular dynamics (NAMD) and visual molecular dynamics (VMD) software.…”
“…The SARS-CoV-2 virus has been seen in Wuhan/China and spread all over the world (21)(22)(23). This virus has completely affected people's daily life, social life and relationships.…”
Section: Inhibitory Effi Ciency Against Sars-cov-2mentioning
BACKGROUND: Seven dioxaborole compounds are investigated in this study. Structural and spectral characterizations are done at the M062X/6-31+G(d,p) level in water. Active sites of these compounds are determined by contour plots of frontier molecular orbital and molecular electrostatic potential (MEP) maps. Electrophilic and nucleophilic attack regions are determined. Since SARS-CoV-2 is a worldwide health problem, antiviral properties of studied boron-containing compounds are investigated by molecular docking calculations. In addition to these calculations, MM/PSBA calculations are performed. RESULTS AND CONCLUSION: It is found that the studied boron compounds can be good drug candidates against the main protease of SARS-CoV-2, while the best of them is 4,6-di-tert-butyl-2-(4-methoxyphenyl) benzo[d][1,3,2] dioxaborole (B2)
“…7 ) are antiviral agents acting as RNA-dependent RNA polymerase (RdRp) inhibitors [ 97 , 108 ], the enzyme involved in transcription and replication of the viral genome. Favipiravir selectively and strongly inhibits this enzyme in numerous RNA viruses including a wide range of influenza viruses, Ebola and Lassa viruses [ 97 , 108 ]. Fig.…”
Section: Novel Usage Of Known Agentsmentioning
confidence: 99%
“…Recently, in silico studies focused on identification of favipiravir structural analogues potentially active against SARS-CoV-2 were performed, and 2-oxo-1 H -pyrazine-3-carboxamide ( Fig. 7 ) was concluded to be an excellent drug candidate which can be more effective than favipiravir [ 108 ]. It is worth noticing that favipiravir differs only from its chosen analogue in a fluorine atom attached to the heterocyclic ring.…”
Coronaviruses are dangerous human and animal pathogens. The newly identified coronavirus SARS-CoV-2 is the causative agent of COVID-19 outbreak, which is a real threat to human health and life. The world has been struggling with this epidemic for about a year, yet there are still no targeted drugs and effective treatments are very limited. Due to the long process of developing new drugs, reposition of existing ones is one of the best ways to deal with an epidemic of emergency infectious diseases. Among the existing drugs there are candidates which are potentially able to inhibit the SARS-CoV-2 replication, and thus infection with the virus. Some therapeutics target several proteins, and many diseases share molecular paths. In such cases, the use of existing pharmaceuticals for more than one purposes can reduce the time needed to design new drugs. The aim of this review was to analyse the key targets of viral infection and potential drugs acting on them, as well as to discuss various strategies and therapeutic approaches, including the possible use of natural products. We highlight the approach based on increasing the involvement of human deaminases, particularly APOBEC deaminases in editing of SARS-CoV-2 RNA. This can reduce the cytosine content in the viral genome leading to the loss of its integrity. We also indicate the nucleic acid technologies as potential approaches for COVID-19 treatment. Among numerous promising natural products, we point out curcumin and cannabidiol as good candidates for being anti-SARS-CoV-2 agents.
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