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; Muhammad Tukur Ibrahim

Research Article

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

Year 2026, Volume: 10 Issue: 3, 91 - 99

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.

Keywords

Tuberculosis , ADMET Properties , Drug-likeness , Molecular Docking , 1,2,3-triazole-fused spirochromene , DFTstudies

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There are 15 citations in total.

Details

Primary Language	English
Subjects	Catalysis and Mechanisms of Reactions, Molecular Imaging, Reaction Kinetics and Dynamics
Journal Section	Research Article
Authors	Felicia Yakubu 0009-0003-5167-5622 Muhammad Tukur Ibrahim 0000-0002-6146-5667
Early Pub Date	November 25, 2025
Publication Date	December 3, 2025
Submission Date	May 29, 2025
Acceptance Date	October 31, 2025
Published in Issue	Year 2026 Volume: 10 Issue: 3

Cite

APA	Yakubu, F., & Ibrahim, M. T. (2025). 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, 10(3), 91-99.
AMA	Yakubu F, Ibrahim MT. 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 Comp Theo Chem (TC&TC). November 2025;10(3):91-99.
Chicago	Yakubu, Felicia, and Muhammad Tukur Ibrahim. “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 10, no. 3 (November 2025): 91-99.
EndNote	Yakubu F, Ibrahim MT (November 1, 2025) 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 10 3 91–99.
IEEE	F. Yakubu and M. T. Ibrahim, “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 Comp Theo Chem (TC&TC), vol. 10, no. 3, pp. 91–99, 2025.
ISNAD	Yakubu, Felicia - Ibrahim, Muhammad Tukur. “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 10/3 (November2025), 91-99.
JAMA	Yakubu F, Ibrahim MT. 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 Comp Theo Chem (TC&TC). 2025;10:91–99.
MLA	Yakubu, Felicia and Muhammad Tukur Ibrahim. “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, vol. 10, no. 3, 2025, pp. 91-99.
Vancouver	Yakubu F, Ibrahim MT. 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 Comp Theo Chem (TC&TC). 2025;10(3):91-9.