2. Academic Validation
  3. Studies on molecular properties prediction, antitubercular and antimicrobial activities of novel quinoline based pyrimidine motifs

Studies on molecular properties prediction, antitubercular and antimicrobial activities of novel quinoline based pyrimidine motifs

  • Bioorg Med Chem Lett. 2014 Jul 15;24(14):3126-30. doi: 10.1016/j.bmcl.2014.05.002.
N C Desai 1,  G M Kotadiya 2,  A R Trivedi 2
Affiliations

Affiliations

  • 1 Division of Medicinal Chemistry, Department of Chemistry, (UGC NON-SAP & DST-FIST Sponsored), Maharaja Krishnakumarsinhji Bhavnagar University, Mahatma Gandhi Campus, Bhavnagar 364 002, Gujarat, India. Electronic address: dnisheeth@rediffmail.com.
  • 2 Division of Medicinal Chemistry, Department of Chemistry, (UGC NON-SAP & DST-FIST Sponsored), Maharaja Krishnakumarsinhji Bhavnagar University, Mahatma Gandhi Campus, Bhavnagar 364 002, Gujarat, India.
PMID: 24856067 DOI: 10.1016/j.bmcl.2014.05.002
Abstract

In the present study, a series of 3-((6-(2,6-dichloroquinolin-3-yl)-4-aryl-1,6-dihydro-pyrimidin-2-yl)thio)propanenitriles 5a-o were synthesized and subjected to molecular properties prediction and drug-likeness model score by Molinspiration property calculation toolkit and MolSoft software, respectively. Compound 5m (4-OCH3) was found to be maximum drug-likeness model score (0.42). Among the screened compounds, 5m showed the most promising antitubercular activity with MIC of 0.20 μg/mL, while compounds 5g, 5k and 5m displayed broad spectrum Antibacterial activity against all the Bacterial strains. Moreover, compound 5k was found to be the most potent Antifungal agent. Further, the results of preliminary MTT cytotoxicity studies on HeLa cells suggested that potent antimicrobial activity of 5g, 5k and 5m was escorted by low cytotoxicity.

Keywords

Antimicrobial; Antitubercular; Cytotoxicity; Lipinski ‘rule of five’; Molecular properties prediction.

Figures