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Design, synthesis, molecular docking and antibacterial evaluation of novel Isoniazid derivatives bearing 1,3,4-Oxadiazole and 1,2,3-Triazol moieties
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| Author:
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MAZEN JWAID, KARIMA FADHIL ALI, MAYADA HADI ABD-ALWAHAB
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| Abstract:
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Isoniazid is a hydrazide derived from isonicotinic acid compound, and is one of the first-line drugs for tuberculosis treatment. Oxadiazole and triazole heterocyclic moieties have been reported to show wide range of pharmacological activity, hence a new derivatives of isoniazid containing 1,3,4-oxadiazole with 1,2,3-triazole groups were synthesized. The purity of the synthesized compounds was detected by determination of their melting points. The structure of the synthesized molecules have been determined by FT-IR spectroscopy and 1H-NMR spectroscopy. These new derivatives were screened for their in vitro antibacterial activity and In silico Gyrase enzyme selectivity through molecular docking via GOLD suite v.5.6.2. Compounds 5a and 5b exhibited significant molecular docking results compared with ciprofloxacin as reference drug due to their hydrogen bonding interaction with key amino acids, metal ion and DNA nucleotides of the active sites in gyrase complex and these results are compatible with the experimental findings .In addition,Compounds which are candidate to be given orally must be confirmed by using ADME Evaluations. The results showed that compound 5a absorbed from GIT and compounds 5a and 5c fulfilled the Lipinski rule.
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| Keyword:
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Isoniazid, 1,3,4-Oxadiazol, 1,2,3-Triazol, Gyrase complex, ADME Evaluation.
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| EOI:
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| DOI:
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https://doi.org/10.31838/ijpr/2020.12.04.325
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| Download:
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