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Virus Res ; 285: 198022, 2020 08.
Artigo em Inglês | MEDLINE | ID: mdl-32417181

RESUMO

The recent outbreak of the deadly COVID-19 disease, being caused by the novel coronavirus (SARS-CoV-2), has put the world on red alert as it keeps spreading and recording more fatalities. Research efforts are being carried out to curtail the disease from spreading as it has been declared as of global health emergency. Hence, there is an exigent need to identify and design drugs that are capable of curing the infection and hinder its continual spread across the globe. Herein, a computer-aided drug design tool known as the virtual screening method was used to screen a database of 44 million compounds to find compounds that have the potential to inhibit the surface glycoprotein responsible for virus entry and binding. The consensus scoring approach selected three compounds with promising physicochemical properties and favorable molecular interactions with the target protein. These selected compounds can undergo lead optimization to be further developed as drugs that can be used in treating the COVID-19 disease.


Assuntos
Antivirais/química , Antivirais/farmacologia , Betacoronavirus/efeitos dos fármacos , Infecções por Coronavirus/tratamento farmacológico , Desenho de Fármacos , Pneumonia Viral/tratamento farmacológico , Glicoproteína da Espícula de Coronavírus/antagonistas & inibidores , Antivirais/metabolismo , Antivirais/toxicidade , Betacoronavirus/fisiologia , COVID-19 , Avaliação Pré-Clínica de Medicamentos/métodos , Humanos , Ligantes , Aprendizado de Máquina , Modelos Moleculares , Simulação de Acoplamento Molecular , Pandemias , Ligação Proteica , Estrutura Terciária de Proteína , SARS-CoV-2 , Glicoproteína da Espícula de Coronavírus/química , Glicoproteína da Espícula de Coronavírus/metabolismo , Internalização do Vírus/efeitos dos fármacos , Tratamento Farmacológico da COVID-19
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