Discovery of Novel ۱,۲,۳-Triazole Analogues as Anti-Tuberculosis agents Using ۳D QSAR, Molecular Docking, and In Silico ADMET Screening
سال انتشار: 1398
نوع سند: مقاله ژورنالی
زبان: انگلیسی
مشاهده: 159
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شناسه ملی سند علمی:
JR_ANALCH-6-1_016
تاریخ نمایه سازی: 16 بهمن 1401
چکیده مقاله:
Heterocyclic moieties become more interesting for chemists, pharmacologists, microbiologists, and other researchers owing to its indomitable biological potential as anti-infective agents. Among heterocyclic compounds, there is ۱,۲,۳‐triazole nucleus which is one of the most important and well‐known heterocycles. Triazole core is considered as essential structure in medicinal chemistry and is widely used to synthesize molecules with medical benefits. In this work, a set of triazole analogues were identified as anti-tubercular agents through a series of computer-aided drug design processes, including three-dimensional quantitative structure–activity relationship (۳D-QSAR) modeling, molecular docking and ADMET study to determine properties of these new proposed drugs. The CoMFA and CoMSIA models employed for a training set of ۲۵ compounds gives reliable values of Q۲ (۰.۶۳ and ۰.۶۵ respectively) and R۲ (۰.۸۵ and ۰.۷۱ respectively). These results indicate that the developed models possess good predictive ability. Based on the ۳D-QSAR contours new molecules with high predicted activities were designed. Moreover, surflex-docking was applied to highlight the important interactions between the ligand and mycobacterium tuberculosis receptor, Therefore to confirm the stability of predicted molecules in the receptor. In silico ADMET results show good properties for these new anti-tubercular agents.
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نویسندگان
Adib Ghaleb
Faculty of Science, Moulay Ismail University, Meknes, Morocco
Adnane Aouidate
Faculty of Science, Moulay Ismail University, Meknes, Morocco
Mohammed Bouachrine
EST, Moulay Ismail University, Meknes, Morocco
Tahar Lakhlifi
Faculty of Science, Moulay Ismail University, Meknes, Morocco
Abdelouahid Sbai
Faculty of Science, Moulay Ismail University, Meknes, Morocco
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