Table 2 Docking results from 100 independent runs per compound with HIV-1 IN CCD.

From: Anti-HIV-1 integrase potency of methylgallate from Alchornea cordifolia using in vitro and in silico approaches

Compound name/ID

Docking energy (kcal/mol)

Inhibition constant (μM)

Cluster occupancya

Stigmasterol

−4.32

25.97

67

Stigmasta-4,22-dien-3-one

−4.42

25.43

83

Friedelin

−3.82

30.72

89

Friedelane-3-one-28-al

−3.97

30.56

85

3-O-acetyl erythrodiol

−5.08

15.15

74

Methylgallate*

−5.73

12.62

100

ZINC77441**

−5.99

−11.65

92

ZINC1576053**

−6.08

−11.12

93

ZINC407934**

−6.20

−10.86

91

ZINC44199891**

−6.17

−11.03

100

L-chicoric acidΔ

−5.56

−12.87

96

  1. aNumber of individuals out of 100 in the top-ranked cluster. A.cordifolia most potent anti-HIV IN compound* and its analogues** from ZINC database. ΔPositive control.
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