Evidence map›Paper›PMID 41023414›Full record

ArticleScientific reports2025

In vitro investigation of Datura innoxia phytocompounds against Mycobacterium tuberculosis H37Ra strain in association with in silico studies.

Sajjad Ahmed Khan, Muzafar Ahmad Rather, Ziyi Jia, Muhammad Umer Khan, Syed Mehmood Qadir, Hasan Ejaz, Muharib Alruwaili, Anthony D Baughn, W Thomas Shier, Muhammad Sheeraz Ahmad

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Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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1 · What the graph read from it

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4 · The record

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5 · Who and what money

Authors and funding

10 authors.

Sajjad Ahmed KhanUniversity Institute of Biochemistry and Biotechnology, PMAS-Arid Agriculture University Rawalpindi, Rawalpindi, 46300, Pakistan.
Muzafar Ahmad RatherDepartment of Microbiology and Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA.
Ziyi JiaDepartment of Microbiology and Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA.
Muhammad Umer KhanInstitute of Molecular Biology and Biotechnology, The University of Lahore, Lahore, 54000, Pakistan.
Syed Mehmood QadirNational Reference Laboratory for Tuberculosis, National TB Control Program, Islamabad, 44000, Pakistan.
Hasan EjazDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Jouf University, Sakaka, 72388, Saudi Arabia.
Muharib AlruwailiDepartment of Clinical Laboratory Sciences, College of Applied Medical Sciences, Jouf University, Sakaka, 72388, Saudi Arabia.
Anthony D BaughnDepartment of Microbiology and Immunology, University of Minnesota Medical School, Minneapolis, MN, 55455, USA. abaughn@umn.edu.
W Thomas ShierDepartment of Medicinal Chemistry, College of Pharmacy, University of Minnesota, Minneapolis, MN, 55455, USA. shier001@umn.edu.
Muhammad Sheeraz AhmadUniversity Institute of Biochemistry and Biotechnology, PMAS-Arid Agriculture University Rawalpindi, Rawalpindi, 46300, Pakistan. dr.sheeraz@uaar.edu.pk.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

Tuberculosis (TB) is a recurrent and progressive bacterial disease caused by Mycobacterium tuberculosis (Mtb), posing a significant challenge globally due to its drug resistance. This study focuses on identifying natural phytocompounds from the plant Datura innoxia (leaves), which is well known for its biologically active metabolites. Initially, the current study employed in vitro analysis of 20 phytocompounds, revealing that the natural compound 9, o-vanillin, exhibited the best minimal inhibitory concentration (MIC) which was 12.5 µg/mL, and minimal bactericidal concentration (MBC) was 50 µg/mL, all other phytocompounds showing remarkable antitubercular activity against the Mtb H37Ra strain. The molecular docking and simulation also validated the strong affinity and stable binding interactions between compound 9 and target protein kinase. The pharmacokinetic analysis highlighted the suitable oral bioavailability and no significant CYP450 inhibition for the lead compound 9, reducing the risk for drug-drug interactions. Moreover, the density functional theory analysis of lead compound 9 demonstrated optimal molecular properties, further contributing to the chemical stability and reactivity. Therefore, these results suggest that D. innoxia contains the potent phytocompound o-vanillin, which possesses antitubercular activity and can potentially be used as a drug against TB. However, future studies will focus on in vivo validation and formulation development for clinical applications.

Indexed as

Antitubercular AgentsDaturaMycobacterium tuberculosisPhytochemicalsPlant ExtractsAnimalsComputer SimulationMicrobial Sensitivity TestsMolecular Docking SimulationAntitubercular AgentsPhytochemicalsPlant ExtractsDatura innoxiaDFT analysisMD simulationsMinimum inhibitory concentration (MIC)Molecular dockingMycobacterium tuberculosis H37Ra

Identifiers

PMID41023414
PMCPMC12479965

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