Idioma:

Molecular Dynamics Simulation, QSAR, DFT, Molecular Docking, ADMET, and Synthesis of Ethyl 3-((5-Bromopyridin-2-yl)Imino)Butanoate Analogues as Potential Inhibitors of SARS-CoV-2

Ahamed, F. M. Mashood ; Chinnam, Sampath ; Challa, Malathi ; Kariyanna, Gurushantha ; Kumer, Ajoy ; Jadoun, Sapana ; Salawi, Ahmad ; G. Al-Sehemi, Abdullah ; Chakma, Unesco ; Mashud, Md. Abdullah Al ; Kumari, Indu

Polycyclic aromatic compounds, 2024-01, Vol.44 (1), p.294-312 [Periódico revisado por pares]

Philadelphia: Taylor & Francis

Texto completo disponível

Citações Citado por

Enviar para

Título:
Molecular Dynamics Simulation, QSAR, DFT, Molecular Docking, ADMET, and Synthesis of Ethyl 3-((5-Bromopyridin-2-yl)Imino)Butanoate Analogues as Potential Inhibitors of SARS-CoV-2
Autor: Ahamed, F. M. Mashood ; Chinnam, Sampath ; Challa, Malathi ; Kariyanna, Gurushantha ; Kumer, Ajoy ; Jadoun, Sapana ; Salawi, Ahmad ; G. Al-Sehemi, Abdullah ; Chakma, Unesco ; Mashud, Md. Abdullah Al ; Kumari, Indu
Assuntos: ADMET ; Aminopyridine ; Antiviral agents ; Chemical synthesis ; COVID-19 ; Density functional theory ; DFT ; Dynamic stability ; Effectiveness ; Imines ; Molecular docking ; Molecular dynamics ; Molecular orbitals ; Oral administration ; QSAR ; Severe acute respiratory syndrome coronavirus 2 ; Structure-activity relationships
É parte de: Polycyclic aromatic compounds, 2024-01, Vol.44 (1), p.294-312
Descrição: Structural modifications of ethyl-3-((5-bromopyridin-2-yl)imino)butanoate ester enhances its biological activities. In the present work, the synthesis of a Schiff base by reacting 2-amino-5-bromo pyridine and ethyl acetoacetate was reported. Electronic properties were investigated by the computational method of density functional theory (DFT). The pass prediction score supported anti-viral efficacy which satisfied the Lipiniski rule and overall HOMO-LUMO. The most important part of this investigation was docking study which revealed that the ligands L07 has nearly efficacy to standard drugs and maximum docking score was found against Alpha variant (7EKF) at −6.7 kcal/mol, Beta variant (7ekg) at −6.2 kcal/mol, Gamma variant (7EKC) at −6.5 kcal/mol, Beta variant (7ekg) at −6.2 kcal/mol, SARS-CoV-2 Gamma variant (7EKC) at −6.2 kcal/mol, Delta variant (7V8B) at −6.1 kcal/mol and Omicron variant (7T9J) at −6.3 kcal/mol. Finally, molecular dynamics study was performed to determine the stability and it was reported that the molecules L07 has better stability to be an oral drug against the different variant of SARS-CoV-2 viral pathogen.
Editor: Philadelphia: Taylor & Francis
Idioma: Inglês

Voltar para lista de resultados

Realização: Logos de Redes Sociais:

Molecular Dynamics Simulation, QSAR, DFT, Molecular Docking, ADMET, and Synthesis of Ethyl 3-((5-Bromopyridin-2-yl)Imino)Butanoate Analogues as Potential Inhibitors of SARS-CoV-2

Ahamed, F. M. Mashood ; Chinnam, Sampath ; Challa, Malathi ; Kariyanna, Gurushantha ; Kumer, Ajoy ; Jadoun, Sapana ; Salawi, Ahmad ; G. Al-Sehemi, Abdullah ; Chakma, Unesco ; Mashud, Md. Abdullah Al ; Kumari, Indu

Philadelphia: Taylor & Francis

Buscando em bases de dados remotas. Favor aguardar.