Skip to main content

Table 2 Antimicrobial and anticancer activities of a representative set of small-molecules b

From: Experimental validation of FINDSITEcomb virtual ligand screening results for eight proteins yields novel nanomolar and micromolar binders

Proteina

Identity (NSC)

DH5α (MIC)

MDREC (MIC)

MRSA (MIC)

VREF (MIC)

HCT-116 (IC-50)

DHFR

309401

7.813

125

31.25

31.25

0.130

740*

ND

ND

ND

500

0.048

339578*

62.5

250

31.25

31.25

6.11

382035*

ND

ND

31.25

31.25

0.182

754230*

ND

ND

ND

ND

<<0.031

1000001

111552

NA

NA

NA

NA

2.2

246131@

NA

NA

NA

NA

0.024

30205

NA

NA

NA

NA

0.146

88882

NA

NA

N A

NA

4.44

 

106863

NA

NA

NA

NA

14.5

1000006

92794

NA

NA

NA

NA

9.78

TrpRS

750690Â¥

NA

NA

NA

NA

1.11

88882

NA

NA

NA

NA

4.44

37168

NA

NA

NA

NA

1.34

  1. *Reported inhibitors of DHFR independently picked up by our predictions and validated experimentally. @Small molecule with known anti-cancer properties (valrubicin). ¥Small molecules with known anticancer properties (Sunitinib), MIC: Minimum inhibitory concentration required for 90% clearance, μg/mL units. ND: No significant inhibition. NA: not applicable. DH5α: E. coli strain DH5α, MRSA: Methicillin-resistant S. aureus, MDREC: Multi-drug resistant E. coli, VREF: Vancomycin-resistant E. faecium, HCT-116: Colon carcinoma cell line. IC-50: inhibitory concentration for 50% growth inhibition, μg/mL units. aFor additional details, see legend from Table 1. bThe values reported in this table are experimental in-vitro values.