TY - JOUR
T1 - Potential inhibitors of the interaction between ACE2 and SARS-CoV-2 (RBD), to develop a drug
AU - Benítez-Cardoza, Claudia Guadalupe
AU - Vique-Sánchez, José Luis
N1 - Publisher Copyright:
© 2020 Elsevier Inc.
PY - 2020/9/1
Y1 - 2020/9/1
N2 - Aims: The COVID-19 disease caused by the SARS-CoV-2 has become a pandemic and there are no effective treatments that reduce the contagion. It is urgent to propose new treatment options, which are more effective in the interaction between viruses and cells. In this study was to develop a search for new pharmacological compounds against the angiotensin-converting enzyme 2 (ACE2), to inhibit the interaction with SARS-CoV-2. Materials and methods: Docking, virtual screening using almost 500,000 compounds directed to interact in the region between the residues (Gln24, Asp30, His34, Tyr41, Gln42, Met82, Lys353, and Arg357) in ACE2. The average of ΔGbinding, the standard deviation value and the theoretical toxicity from compounds were analyzed. Key findings: 20 best compounds directed to interact in ACE2 with a high probability to be safe in humans, validated by web servers of prediction of ADME and toxicity (ProTox-II and PreADMET), to difficult the interaction between ACE2 and region binding domain (RBD) of SARS-CoV-2. Significance: In this study, 20 compounds were determined by docking focused on the region of interaction between ACE2 and RBD of SARS-CoV-2 was carried out. The compounds are publicly available to validate the effect in in vitro tests.
AB - Aims: The COVID-19 disease caused by the SARS-CoV-2 has become a pandemic and there are no effective treatments that reduce the contagion. It is urgent to propose new treatment options, which are more effective in the interaction between viruses and cells. In this study was to develop a search for new pharmacological compounds against the angiotensin-converting enzyme 2 (ACE2), to inhibit the interaction with SARS-CoV-2. Materials and methods: Docking, virtual screening using almost 500,000 compounds directed to interact in the region between the residues (Gln24, Asp30, His34, Tyr41, Gln42, Met82, Lys353, and Arg357) in ACE2. The average of ΔGbinding, the standard deviation value and the theoretical toxicity from compounds were analyzed. Key findings: 20 best compounds directed to interact in ACE2 with a high probability to be safe in humans, validated by web servers of prediction of ADME and toxicity (ProTox-II and PreADMET), to difficult the interaction between ACE2 and region binding domain (RBD) of SARS-CoV-2. Significance: In this study, 20 compounds were determined by docking focused on the region of interaction between ACE2 and RBD of SARS-CoV-2 was carried out. The compounds are publicly available to validate the effect in in vitro tests.
KW - ACE2
KW - COVID-19
KW - Drug by docking
KW - Inhibitors of RBD
KW - SARS-CoV-2
UR - http://www.scopus.com/inward/record.url?scp=85086505703&partnerID=8YFLogxK
U2 - 10.1016/j.lfs.2020.117970
DO - 10.1016/j.lfs.2020.117970
M3 - Artículo
C2 - 32553928
SN - 0024-3205
VL - 256
JO - Life Sciences
JF - Life Sciences
M1 - 117970
ER -