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Table 4 Physicochemical properties of the top binding terpenoids from African plants to ACE2, TMPRSS2, and S protein of SARS-Cov-2

From: SARS-CoV-2 host cell entry: an in silico investigation of potential inhibitory roles of terpenoids

a) Lipinski filter analysis
 Lipinski filters T1 T3 T5 T6
 Molecular weight (g/mol) 454.77 450.52 402.48 558.70
 Num. heavy atoms 33 33 30 40
 Num. rotatable bonds 5 4 4 6
 Num. H-bond acceptors 1 6 4 8
 Hydrogen bond donor 1 3 0 3
 MLogP 7.30 2.96 3.79 1.76
 Molar refractivity 144.50 126.11 116.15 150.94
 Lipinski violation 1 0 0 1
(b) admet SAR
 Absorption (probability)
  Blood-brain barrier BBB+ (0.96) BBB+ (0.60) BBB+ (0.61) BBB+ (0.81)
  Human intestinal absorption HIA+ (0.99) HIA+ (0.92) HIA+ (0.92) HIA+ (0.97)
  Bioavailability score 0.55 0.55 0.55 0.55
  Caco-2 permeability Caco2+ (0.79) Caco2+ (0.59) Caco2+ (0.59) Caco2+ (0.61)
  P-glycoprotein substrate Substrate (0.73) Substrate (0.78) Non-inhibitor (0.58) Substrate (0.79)
  P-glycoprotein inhibitor Non-inhibitor (0.65) Non-inhibitor (0.74) Non-inhibitor (0.74) Non-inhibitor (0.61)
  Renal organic cation transporter Inhibitor (0.75) Inhibitor (0.90) Non-inhibitor (0.90) Non-inhibitor (0.87)
Distribution (probability)
  Subcellular localization Lysosome (0.55) Mitochondria (0.86) Mitochondria (0.86) Mitochondria (0.77)
Metabolism
  CYP450 substrate Substrate (0.77)
Non-inhibitor (0.78)
Substrate
Non-inhibitor (0.83)
Non-substrate (0.65)
inhibitor (0.80)
Inhibitor (0.79)
Non-substrate (0.83)
Toxicity
  AMES toxicity Non-AMES toxic (0.71) AMES toxic (0.87) Non-AMES toxic (0.87) Non-AMES toxic (0.84)
  Carcinogens Non-carcinogens (0.92) Non-carcinogens (0.90) Non-carcinogens (0.90) Non-carcinogens (0.92)
  Acute oral toxicity III (0.77) III (0.59) III (0.57) I (0.78)
  Rat acute toxicity LD50, mol/kg 3.2804 2.5370 2.5370 3.8742
  Aqueous solubility (LogS) − 4.76258 − 4.5550 − 4.7201 − 4.5035
Pharmacokinetics
  Lower GI absorption Low High High Low
  Log Kp (skin permeation) cm/s − 1.48 − 5.58 − 5.33 − 7.83
  1. T1 4-methylene cycloartenol, T3 11-hydroxy-2-(3,4-dihydroxybenzoyloxy)abieta-5,7,9(11),13-tetraene-12-one, T5 3-benzoylhosloppone, T6 cucurbitacin B