RESUMEN

COVID-19 pandemic caused by SARS-CoV-2 has already claimed millions of lives worldwide due to the absence of a suitable anti-viral therapy. The CoV envelope (E) protein, which has not received much attention so far, is a 75 amino acid long integral membrane protein involved in assembly and release of the virus inside the host. Here we have used artificial intelligence (AI) and pattern recognition techniques for initial screening of FDA approved pharmaceuticals and nutraceuticals to target this E protein. Subsequently, molecular docking simulations have been performed between the ligands and target protein to screen a set of 9 ligand molecules. Finally, we have provided detailed insight into their mechanisms of action related to the varied symptoms of infected patients.

Asunto(s)

Tratamiento Farmacológico de COVID-19 , COVID-19/dietoterapia , Proteínas de la Envoltura de Coronavirus/efectos de los fármacos , Suplementos Dietéticos , Reposicionamiento de Medicamentos , SARS-CoV-2/efectos de los fármacos , Antivirales/uso terapéutico , Inteligencia Artificial , COVID-19/virología , Secuencia Conservada , Proteínas de la Envoltura de Coronavirus/genética , Evaluación Preclínica de Medicamentos/métodos , Humanos , Aprendizaje Automático , Modelos Moleculares , Simulación del Acoplamiento Molecular , Pandemias , Reconocimiento de Normas Patrones Automatizadas , SARS-CoV-2/química , SARS-CoV-2/genética , Interfaz Usuario-Computador