ABSTRACT
SUMMARY Introduction: SARS-CoV-2 (Coronavirus 2 of the severe acute respiratory syndrome; previously 2019-nCoV) and SARS-CoV (coronavirus of the severe acute respiratory syndrome) are closely related viruses, which have no treatment so far. Therefore, the search for new molecules is essential. Objectives: The objective of this study is to use in silico approach to propose antiviral compounds potential for SARS-CoV-2 and SARS-CoV and drug-like properties predictions. Materials and methods: Molecular docking were performed using AutoDock Vina with the molecules that had previously demonstrated drug-like properties. Subsequently, amino acids and the type of interaction involved in the protein-ligand complex were identified. Results: It was possible to identify six potential candidates available in the PubChem database capable of interacting with the 6U7 and 2GTB proteases, which bind to the same active site that lopinavir and remdesivir. Conclusion: Small molecules with drug-like properties could be used as antivirals, after experimental evaluations.
RESUMEN Introducción: Los coronavirus SARS-CoV-2 (coronavirus del síndrome respiratorio agudo grave de tipo 2; previamente identificado como 2019-nCoV) y SARS-CoV (coronavirus del síndrome respiratorio agudo grave) son virus estrechamente relacionados, que no tienen tratamiento hasta el momento. Por lo tanto, la búsqueda de nuevas moléculas es esencial. Objetivos: El objetivo de este estudio es utilizar un enfoque in silico para proponer potenciales compuestos antivirales para el SARS-CoV-2 y el SARS-CoV y predicciones de propiedades "drug-like". Materiales y métodos: El acoplamiento molecular se realizó utilizando "AutoDock Vina" con las moléculas que previamente habían demostrado propiedades similares a los fármacos. Posteriormente, se identificaron los aminoácidos y el tipo de interacción involucrada en el complejo proteína-ligando. Resultados: fue posible identificar seis candidatos potenciales disponibles en la base de datos PubChem capaces de interactuar con las proteasas 6U7 y 2GTB, que se unen al mismo sitio activo al que se unen lopinavir y remdesivir. Conclusiones: Moléculas pequeñas con propiedades similares a los fármacos podrían usarse como antivirales, después de evaluaciones experimentales.
ABSTRACT
PURPOSE: HCV-related liver disease is the most common indication for liver transplantation (LT) in Western countries, whereas HCV LT is rare in Korea. We conducted a survey of HCV RNA-positive patients who underwent LT and investigated the prognostic factors for patient survival and the effects of immunosuppression. METHODS: We retrospectively reviewed the multicenter records of 192 HCV RNA-positive patients who underwent LT. RESULTS: The 1-, 3-, and 5-year overall survival rates were 78.8%, 75.3%, and 73.1%, respectively. Excluding the cases of hospital mortality (n = 23), 169 patients were evaluated for patient survival. Most patients were genotype 1 (n = 111, 65.7%) or genotype 2 (n = 42, 24.9%). The proportion of living donors for LT (n = 135, 79.9%) was higher than that of deceased donors (deceased donor liver transplantation [DDLT], n = 34, 20.1%). The median donor and recipient ages were 32 years and 56 years, respectively. Twenty-eight patients (16.6%) died during the observation period. Seventy-five patients underwent universal prophylaxis and 15 received preemptive therapy. HCV recurrence was detected in 97 patients. Recipients who were older than 60, received DDLT, used cyclosporine, or suffered acute rejection had lower rates of survival. CONCLUSION: Patent survival rates of HCV patients after LT in Korea were comparable with other countries.