Potential Compounds Interacting in a Specific Potential Site in SARS-CoV-2 Variants, Selected by Molecular Docking
DOI:
https://doi.org/10.29356/jmcs.v66i4.1805Keywords:
S-protein, RBD, COVID-19, SARS-CoV-2 variantsAbstract
Abstract. The SARS-CoV-2 virus continues developing variants, and different ways of treatments have been proposed during this COVID-19 pandemic. This study proposes compounds to develop a drug against SARS-CoV-2 variants, by molecular docking using a library of compounds (502530 compounds) directed to interact in the region between the amino acids (Ser477, Lys478, Pro479, Cys480, Asn481, Gly482, Val483, Lys484, Gly485, Phe486, Asn487, Cys488, and Tyr489) in the RBD in S-Protein of SARS-CoV-2, this is a specific potential site in SARS-CoV-2 variants.
We propose ten compounds selected by molecular docking, with a high probability to interact in the specific region in the RBD of SARS-CoV-2 variants (amino acids between 478 and 484), to reduce the interaction between S-protein and ACE2. Also, these compounds have a high probability to be safe in humans, validated by web servers of prediction of ADME and toxicity (PreADMET) to develop a new specific adjuvant antiviral against SARS-CoV-2 variants.
Resumen. El virus SARS-CoV-2 continúa desarrollando variantes y se han propuesto diferentes formas de tratamiento durante esta pandemia de COVID-19. Este estudio propone compuestos para desarrollar un fármaco contra las variantes del SARS-CoV-2, mediante simulaciones de acoplamiento molecular (docking) utilizando una quimioteca de compuestos (502530 compuestos) dirigidos a interactuar en la región entre los aminoácidos (Ser477, Lys478, Pro479, Cys480, Asn481, Gly482, Val483, Lys484, Gly485, Phe486, Asn487, Cys488 y Tyr489) en la RBD en la proteína S del SARS-CoV-2, este es un sitio potencial específico en las variantes del SARS-CoV-2.
Proponemos diez compuestos seleccionados por docking, con una alta probabilidad de interactuar en la región específica en la RBD de las variantes del SARS-CoV-2 (aminoácidos entre 478 y 484), para reducir la interacción entre la proteína S y ACE2. Además, estos compuestos tienen una alta probabilidad de ser seguros en humanos, validados por servidores web de predicción de ADME y toxicidad (PreADMET) para desarrollar un nuevo antiviral adyuvante específico contra variantes del SARS-CoV-2.
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