Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches
Yükleniyor...
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Springer
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
The emerged Coronavirus disease (COVID-19) causes severe or even fatal respiratory tract infection, and to date there is
no FDA-approved therapeutics or efective treatment available to efectively combat this viral infection. This urgent situation is an attractive research area in the feld of drug design and development. One of the most important targets of SARScoronavirus-2 (SARS Cov-2) is the main protease (3CLpro). Actinomycetes are important resources for drug discovery. The
angucylines that are mainly produced by Streptomyces genus of actinomycetes exhibit a broad range of biological activities
such as anticancer, antibacterial and antiviral. This study aims to investigate the binding afnity and molecular interactions
of 157 available angucycline compounds with 3CLpro using docking and molecular dynamics simulations. MM-PBSA
calculations showed that moromycin A has a better binding energy (−30.42 kcal mol−1) compared with other ligands (in a
range of−18.66 to−22.89 kcal mol−1) including saquayamycin K4 (−21.27 kcal mol−1) except the co-crystallized ligand N3.
However, in vitro and in vivo studies are essential to assess the efectiveness of angucycline compounds against coronavirus.
Açıklama
WOS:000638830300001
PMID: 33837893
PMID: 33837893
Anahtar Kelimeler
Angucycline compounds, COVID-19, Main protease, 3CLpro, Inhibitors, Molecular modelling, Docking, Molecular dynamics simulation, MM-PBSA
Kaynak
Molecular Diversity
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
Early Access
Sayı
Künye
Al-Bustany, H.A., Ercan, S., İnce, E. ve Pirinççioğlu, N. (2021). Investigation of angucycline compounds as potential drug candidates against SARS Cov-2 main protease using docking and molecular dynamic approaches. Molecular Diversity, Early Access.
