title: Studies on molecular properties prediction, antitubercular and antimicrobial activities of novel quinoline based pyrimidine motifs.
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.
authors.affiliation: 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.
authors.forename: N C
authors.initials: NC
authors.lastname: Desai
authors.affiliation: 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.
authors.forename: G M
authors.initials: GM
authors.lastname: Kotadiya
authors.affiliation: 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.
authors.forename: A R
authors.initials: AR
authors.lastname: Trivedi
mesh_terms: D000900:Anti-Bacterial Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D000995:Antitubercular Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects; D049109:Cell Proliferation / Q000187:drug effects; D004305:Dose-Response Relationship, Drug; D004354:Drug Screening Assays, Antitumor; D006367:HeLa Cells; D006801:Humans; D008826:Microbial Sensitivity Tests; D015394:Molecular Structure; D011743:Pyrimidines / Q000737:chemistry* / Q000494:pharmacology; D011804:Quinolines / Q000737:chemistry* / Q000494:pharmacology; D013329:Structure-Activity Relationship
chemical_list: D000900:Anti-Bacterial Agents; D000995:Antitubercular Agents; D011743:Pyrimidines; D011804:Quinolines; C037219:quinoline; C030986:pyrimidine
keywords: Antimicrobial; Antitubercular; Cytotoxicity; Lipinski ‘rule of five’; Molecular properties prediction