Research Article

Investigating Potential Inhibitory Effect of Uncaria tomentosa (Cat’s Claw) against the Main Protease 3CLpro of SARS-CoV-2 by Molecular Modeling

Table 3

Calculated drug-likeness properties of the most qualified Cat’s claw components.

CompoundMWaPSAbn-Rot Bond (0-10)n-ON (<10)cn-OHNHdLog Po/weLog KHSAfCaco-2g (nm/s)App. MDCK (nm/s)h% HIAiLipinski rule of five (≤1)

Speciophylline368.43282.8041811.709−0.044307153810
Cadambine544.557158.80681150.037−0.5922711270
Proanthocyanidin B2578.528209.1771012100.505−0.30011<251
N3680.800221.219171432.578−0.497611852
Remdesivirj602.583196.086161651.135−0.6853714362
Ritonavirj720.943139.542181136.3350.6386471014752
Lopinavirj628.810124.69016945.7510.554510598832

aMolecular weight of the hybrid (150–500). bPolar surface area (PSA) (7.0–200 Å2). cn-ON number of hydrogen bond acceptors <10. dn-OHNH number of hydrogen bond donors ≤5. eOctanol water partition coefficient (log Po/w) (–2.0 to 6.5). fBinding-serum albumin (KHSA) (−1.5 to 1.5). gHuman intestinal permeation (<25 poor, >500 great). hMadin-Darby canine kidney (MDCK) cell permeation. iHuman intestinal absorption (% HIA) (>80% is high, <25% is poor). jFDA-approved antiviral drugs used as references.