Skip to main content
. 2021 Oct 29;22(21):11739. doi: 10.3390/ijms222111739
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