TY - JOUR
T1 - Potential Compounds Interacting in a Specific Potential Site in SARS-CoV-2 Variants, Selected by Molecular Docking
AU - Benítez-Cardoza, Claudia Guadalupe
AU - Ramirez-Torres, Jesús Néstor
AU - Vique-Sánchez, José Luis
N1 - Publisher Copyright:
© 2022, Sociedad Química de México.
PY - 2022
Y1 - 2022
N2 - 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.
AB - 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.
KW - COVID-19
KW - RBD
KW - S-protein
KW - SARS-CoV-2 variants
UR - http://www.scopus.com/inward/record.url?scp=85139514041&partnerID=8YFLogxK
U2 - 10.29356/jmcs.v66i4.1805
DO - 10.29356/jmcs.v66i4.1805
M3 - Artículo
AN - SCOPUS:85139514041
SN - 1870-249X
VL - 66
SP - 444
EP - 454
JO - Journal of the Mexican Chemical Society
JF - Journal of the Mexican Chemical Society
IS - 4
ER -