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Updated: Apr 29, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Studies on molecular properties prediction, antitubercular and antimicrobial activities of novel quinoline based
N C Desai1, G M Kotadiya1, A R Trivedi1
1Division of Medicinal Chemistry, Department of Chemistry, (UGC NON-SAP & DST-FIST Sponsored), Maharaja Krishnakumarsinhji Bhavnagar University, Mahatma Gandhi Campus, Bhavnagar 364 002, Gujarat, India.
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.
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