Background: An extensive study of 19 pyrazole derivatives was carried out based on the
evaluation of DNA cleavage properties, antimicrobial and cytotoxic activities, and 4D-QSAR analysis
including pharmacophore modelling and bioactivity prediction by the Electron Conformational-Genetic
Algorithm (EC-GA) method.
Methods: The pyrazole derivatives were tested for their antibacterial and antifungal activity against certain
human pathogenic organisms
using the agar diffusion procedure. The urea derivatives of pyrazole had
higher antibacterial activities against Gram-negative bacteria than against Gram-positive bacteria.
Results: Many of the compounds were found to cleave plasmid pBR322 DNA from the supercoiled form I to
the nicked circular. The cytotoxicity values of the compounds on brine shrimps ranged from 13.87 μg/mL to
Discussion: To identify the pharmacophoric elements and find out the most important molecular properties
which govern cytotoxic activity, multiple conformations of the compounds were used. The generated QSAR
model was evaluated through the use of the Leave-One-Out Cross Validation (LOO-CV) method.
Conclusion: A statistically significant and considerably predictive QSAR model was obtained with 4-
descriptors resulting in R2
training =0.8223, R2
test =0.9346, q2=0.6201, q2
ext2= 0.8662 and
ext3=0.9511. The generated model demonstrates that geometrical parameters are more correlated with