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Journals / Turkish Computational and Theoretical Chemistry / 2026 / Volume: 10 Issue: 3

MOLECULAR DOCKING SIMULATION, DRUG-LIKENESS, AND ADMET PROPERTIES PREDICTION, AND DFT STUDIES OF SOME 1,2,3-TRIAZOLE-FUSED SPIROCHROMENE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS

Felicia Yakubu(Ahmadu Bello University Zaria)0009-0003-5167-5622
Muhammad Tukur Ibrahim(Ahmadu Bello University Zaria)0000-0002-6146-5667
Pages
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Publication Date
2026-09-29
DOI
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

DFT calculations showed that all the compounds were reactive.

📌 3 Key Takeaways

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Objective & Hypothesis:Tuberculosis is an airborne disease and a leading cause of death worldwide whose spread is enabled by the inhalation of an individual of particles called droplet nuclei, which are expelled from people already infected through coughing which contains the bacillus mycobacterium tuberculosis.
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Key Findings & Data:In this research, molecular docking studies were performed on some 1,2,3-Triazole-fused spirochromene derivatives as potential anti-tuberculosis agents against the NrdH-redoxins protein of mycobacterium tuberculosis with PDB ID: Rv3053c.
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Conclusion & Impact:DFT calculations showed that all the compounds were reactive.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Tuberculosis · ADMET Properties · Drug-likeness

Abstract

Tuberculosis is an airborne disease and a leading cause of death worldwide whose spread is enabled by the inhalation of an individual of particles called droplet nuclei, which are expelled from people already infected through coughing which contains the bacillus mycobacterium tuberculosis. Due to the development of resistance of mycobacterium tuberculosis to presently used anti-tuberculosis drugs, there is a crucial need to develop novel anti-tubercular agents. In this research, molecular docking studies were performed on some 1,2,3-Triazole-fused spirochromene derivatives as potential anti-tuberculosis agents against the NrdH-redoxins protein of mycobacterium tuberculosis with PDB ID: Rv3053c. Drug likeness and pharmacokinetic properties of these compounds were also predicted from the SwissADME and pkCSM online websites. DFT calculations were further performed to determine the reactivity of the studied compounds. Compounds T14, T13, T15, T3, and T4 were selected and discussed out of fifteen 1,2,3-Triazole-fused spirochromene derivatives investigated. Compound T14 had the highest mole dock score of -107.287kcal/mol. The drug-likeness and ADMET properties prediction showed that the studied compounds were drug-like and possessed good pharmacokinetics profiles. DFT calculations showed that all the compounds were reactive.

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Cite This Article

Yakubu, F., Ibrahim, M. T. (2026). MOLECULAR DOCKING SIMULATION, DRUG-LIKENESS, AND ADMET PROPERTIES PREDICTION, AND DFT STUDIES OF SOME 1,2,3-TRIAZOLE-FUSED SPIROCHROMENE DERIVATIVES AS POTENTIAL ANTI-TUBERCULAR AGENTS. Turkish Computational and Theoretical Chemistry, Volume: 10 Issue: 3. https://ajindex.com/articles/1554728

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