Tracking the relevant researches of CADD drug development against COVID-19


10034073  1058.0710
RB NOA Rings logP


DrugBank ID:



Fidaxomicin is a novel macrolide antibiotic used in the treatment of diarrhea caused byClostridioides(formerlyClostridium)difficilein adult and pediatric patients over the age of 6 months.Fidaxomicin is a naturally-occurring 18-member macrocycle derived from fermentation.Because fidaxomicin contains an 18-membered lactone ring in its structure, it is referred to as a macrocyclic lactone antibiotic drug.The antibacterial activity of fidaxomicin is distinct from macrolides and rifamycins, as the bactericidal activity is time-dependent, and not concentration-dependent.Fidaxomicin was the first macrocyclic lactone antibiotic with activity againstC. difficile,and it displays a narrow spectrum of activity against gram-positive anaerobes.It mediates its potent bactericidal action on the bacteria by inhibiting the bacterial RNA synthase, thereby disrupting bacterial transcription.The minimum inhibitory concentration (MIC) for fidaxomicin is four times less than that ofvancomycin, which was the primary drug of choice forC. difficileinfection before the approval of fidaxomicin.Unlike vancomycin, however, fidaxomicin has a negligible effect on normal colonic microflora.The FDA initially approved fidaxomicin in May 2011 for the treatment ofC. difficile-associated diarrhea in adult patients over the age of 18.Later that year in December, the drug was also approved by the European Medicine Agency.In June 2012, fidaxomicin was also granted approval by Health Canada.The approved indication of fidaxomicin was expanded by the FDA in January 2020 to include pediatric patients over the age of 6 months in the treatment population. [DrugBank]


RNA polymerase sigma factor (Clostridium difficile (strain 630)) [DrugBank]


Fidaxomicin has a narrow-spectrum antibacterial profile, with potent bactericidal activity specifically against C. difficile.5 The minimum inhibitory concentration for 90% of organisms for fidaxomicin against C. difficile ranged from 0.0078 to 2 μg/mL in vitro.2 The bactericidal activity of fidaxomicin is time-dependent.6 Other than C. difficile, fidaxomicin has moderate inhibitory activity against Gram-positive bacteria (S. aureus and Enterococcus spp.) 5 and poor activity against normal colonic flora, including anaerobes and enteric Gram-negative bacilli.4 Isolates of C. difficile that are resistant to rifamycins or other antimicrobial classes (such as cephalosporins, fluoroquinolones, clindamycin) were not shown to be cross-resistant to fidaxomicin.4 [DrugBank]




2D structures:  

3D structures:  

Docking in target protein

Receptor: RdRp

Docking Site: Catalytic pocket

Ligand: Fidaxomicin

Vina score: -6.8

Off-target analysis based on ligand similarity (Homo sapiens)

Step 1 - Target prediction for Fidaxomicin: SwissTargetPrediction

Tips: Click on the link to jump to the 'SwissTargetPrediction' webserver. Select the species of 'Homo sapiens', and then paste the SMILES of Fidaxomicin in the SMILES input box.

Step 2 - Blind docking for Fidaxomicin: CB-Dock

Tips: Click on the link to jump to the 'CB-Dock' webserver. Upload the structure file of target predicted by 'SwissTargetPrediction' and the 2D/3D structure file of Fidaxomicin to perform blind docking.