Skip to main content

Advertisement

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 750690¥ 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.