We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Design, molecular docking, synthesis, and biological evaluation of pyrido pyrimidine and pyrazolo pyrimidines for cytotoxic activity.
- Authors
Kumar, M. Sathish; Aanandhi, M. Vijey
- Abstract
Aim: The study aims to design 25 pyrimidine scaffolds, synthesize selective compounds based on molecular docking simulations, characterization by spectral methods and biological evaluation for cytotoxic activity. Materials and Methods: All the required chemicals were obtained from Sigma-Aldrich Chemicals and SD-Fine Chemicals and the solvents used in the synthesis were laboratory grade. All Fourier transform infrared (FT-IR) spectra were recorded on Thermo Nicolet Nexus 4700 FT-IR instrument KBr disc method, 1H nuclear magnetic resonance (NMR) spectrum was recorded on Advance 300 MHz Bruker UX-NMR and the samples were made dimethyl sulfoxide-d6 using tetramethylsilane as internal standard, and the mass spectrum was recorded with high-resolution mass spectra on Thermo Finnigan LCQ Ion Trap instrument and they were reported in m/z as molecular ion peak. Results and Discussion: Selective compounds were synthesized, characterized by spectral methods, and evaluated for in vitro cytotoxic potency against hepatocellular carcinoma (Hep G2), MCF-7, and HeLa cell lines. Conclusion: It is seen that all the synthesized compounds showed significant activity. Among all, the IC50 values of the compounds 9g, 13c, and 13e reported good activity against HeLa, MCF-7, and Hep G2 cell lines were found at 28.58, 12.79, and 37.59 μg/ml, respectively, as most potent compounds. Good agreement was observed between the top experimental inhibitors and top-ranked docking scores. Hence, the compounds could be considered as new anticancer hits for further lead optimization.
- Subjects
PYRIMIDINES; MOLECULAR docking; MASS spectrometry; IONS; NUCLEAR magnetic resonance; ION traps; DIMETHYL sulfoxide; MOLECULES
- Publication
Drug Invention Today, 2020, Vol 14, Issue 1, p95
- ISSN
0975-7619
- Publication type
Article