Antileishmanial potential of fused 5-(pyrazin-2-yl)-4H-1,2,4-triazole-3-thiols: Synthesis,biological evaluations and computational studies |
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| Authors: | Sanjeev R. Patil Ashish Asrondkar Vrushali Patil Jaiprakash N. Sangshetti Firoz A. Kalam Khan Manoj G. Damale Rajendra H. Patil Anil S. Bobade Devanand B. Shinde |
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| Affiliation: | 1. Department of Chemical Technology, Dr. Babasaheb Ambedkar Marathwada University, Aurangabad 431 004, MS, India;2. Haffkine Institute for Training, Research and Testing, Parel, Mumbai 400 012, MS, India;3. Y.B. Chavan College of Pharmacy, Aurangabad 431 001, MS, India;4. Oriental College of Pharmacy, Sanpada (West), Navi Mumbai 400705, MS, India;5. Shri Bhagwan College of Pharmacy, Aurangabad 431 003, MS, India;6. Department of Biotechnology, Savitribai Phule Pune University, Pune, MS, India;7. Shivaji University, Vidyanagar, Kolhapur 416004, MS, India |
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| Abstract: | A series of newer 1,2,4-triazole-3-thiol derivatives 5(a–m) and 6(a–i) containing a triazole fused with pyrazine moiety of pharmacological significance have been synthesized. All the synthesized compounds were screened for their in vitro antileishmanial and antioxidant activities. Compounds 5f (IC50 = 79.0 µM) and 6f (IC50 = 79.0 µM) were shown significant antileishmanial activity when compared with standard sodium stibogluconate (IC50 = 490.0 µM). Compounds 5b (IC50 = 13.96 µM) and 6b (IC50 = 13.96 µM) showed significant antioxidant activity. After performing molecular docking study and analyzing overall binding modes it was found that the synthesized compounds had potential to inhibit L. donovani pteridine reductase 1 enzyme. In silico ADME and metabolic site prediction studies were also held out to set an effective lead candidate for the future antileishmanial and antibacterial drug discovery initiatives. |
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| Keywords: | Pyrazine 1,2,4-Triazole Antioxidant activity Antileishmanial activity Cytotoxicity activity Molecular docking ADMET analysis |
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