In silico modeling and synthesis of phenyl and thienyl analogs of chalcones for potential leads as anti-bacterial agents
Abstract
In the recent times, the common diseases like food poisoning, pneumonia, diarrhea etc. have been observed to be drug resistant. The present study deals with the synthesis of known chalcone derivatives using the Claisen-Schmidt condensation and further characterization using UV-vis, IR, 1H NMR, 13C NMR and mass spectrometry. These derivatives were first simulated for their anti-bacterial efficacy in silico and consequently confirmed in vitro to confirm the findings. One of the chalcones, 4-NDM-2‧-HC showed excellent in-vitro antibacterial activity with an IC90 0.43 mg/mL against Vibrio cholerae as compared to commercially available antibiotic gentamicin as the standard. Further, all these tested chalcone derivatives fulfill Lipinski's parameters and show tremendous drug likeness score, confirming their potential as antibacterial leads.
- Publication:
-
Journal of Molecular Structure
- Pub Date:
- March 2018
- DOI:
- 10.1016/j.molstruc.2017.12.002
- Bibcode:
- 2018JMoSt1156..433K
- Keywords:
-
- Molecular docking;
- Drug design;
- Chalcones;
- Organic synthesis;
- Anti-bacterial activity