COVID-19 |
Coronavirus disease 2019 |
SARS-CoV-2 |
severe acute respiratory syndrome coronavirus 2 |
ACE2 |
angiotensin-converting enzyme |
ADMET |
absorption, distribution, metabolism, and excretion/toxicity |
MD |
molecular dynamics |
NatProDB |
Natural Products Database of the Bahia Semi-Arid region |
3CLpro |
SARS-CoV-2 Main Protease |
CoVs |
coronaviruses |
PDB |
Protein Data Bank |
PSA |
polar surface area |
%HOA |
human oral absorption in percentage |
QPlogPo/w |
logarithm of the partition coefficient in 1-octanol/water predicted by QikProp |
QPLogBB |
logarithm of the blood–brain barrier predicted by QikProp |
QPPCaco |
permeability across Caco-2 cells predicted by QikProp |
CNS |
central nervous system |
RMSF |
root-mean square fluctuation |
LogKhsa |
logarithmic human serum albumin-binding predicted by QikProp |
EA |
estimated affinities |
Hbondcapac. |
hydrogen bond capability |
ΔEbinding |
binding energy |
QPPMDCK |
permeability across Madin-Darby Canine Kidney cells predicted by QikProp |
MW |
molecular weight |
HTS |
high-throughput screening |