Evidence map›Paper›PMID 40530732›Full record

ArticleCurrent drug discovery technologies2026

Computational Investigation of Phytochemicals Targeting Isocitrate Lyase to Inhibit

Mandeep Chouhan, Mukesh Kumar, Richa Mishra, Saurabh Gupta, Prashant Kumar Tiwari, Sarvesh Rustagi, Kuldeep Sharma, Deependra Pratap Singh, Sanjay Kumar

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Article in Current drug discovery technologies, 2026. 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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9 authors.

Mandeep ChouhanBiological and Bio-computational Lab, Department of Life Science, School of Basic Sciences and Research, Sharda University, Greater Noida, UP, 201310, India.ORCID 0009-0007-9443-9784
Mukesh KumarDepartment of Biophysics, All India Institute of Medical Sciences, New Delhi, 110029, India.
Richa MishraDepartment of Computer Engineering, Parul University, Ta. Waghodia, Vadodara, 391760, Gujarat, India.
Saurabh GuptaDepartment of Biotechnology, GLA University, Mathura, Uttar Pradesh, India.
Prashant Kumar TiwariBiological and Bio-computational Lab, Department of Life Science, School of Basic Sciences and Research, Sharda University, Greater Noida, UP, 201310, India.
Sarvesh RustagiDepartment of Food Technology, School of Applied and Life Science, Uttaranchal University, Dehradun, 248007, Uttarakhand, India.
Kuldeep SharmaCentre of Research Impact and Outcome, Chitkara University, Rajpura, 140401, Punjab, India.
Deependra Pratap SinghDepartment of Biotechnology, Graphic Era (Deemed to be University), Dehradun, Uttarakhand, India.
Sanjay KumarBiological and Bio-computational Lab, Department of Life Science, School of Basic Sciences and Research, Sharda University, Greater Noida, UP, 201310, India.

Funding

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6 · The paper itself

Abstract

introductionThe global burden of tuberculosis (TB) remains a major concern for society that is worsening day by day with the emergence of drug-resistant TB as well as risks associated with latent TB. Isocitrate lyase (ICL) has been shown as a potential target that plays a role in the latent/ dormant stage of METHODOLOGY: This study focuses on the phytochemicals from plant extracts, which have anti-tubercular properties. A total of 1413 phytochemicals were virtually screened against ICL to identify the promising therapeutic compounds. The top four lead phytochemicals were selected based on their binding energy and subjected to redocking and intermolecular interaction analysis. These results were further validated through 100 ns MD simulation to check the stability of these complexes. The findings of these complexes were compared to the reference compound VGX. RESULTS AND DISCUSSION: The top selected compound viz., Allantoin, Gallic acid, Citric acid, and 3,5- Dihydroxybenzoic acid from virtual screening result displayed better docking score ranging from -8 kcal/mol to -7.2 kcal/mol than the reference compound VGX (-7.5 kcal/mol). Moreover, during the MD simulation analysis, gallic acid exhibited greater stability compared to all other compounds, including the reference compound.

conclusionAmong selected phytochemicals, gallic acid exhibited highest stability and binding affinity within the active site of ICL as compared to previously identified compounds, which suggests that it is as potential candidate against ICL. That can be used for further

Indexed as

Antitubercular AgentsEnzyme InhibitorsIsocitrate LyaseMycobacterium tuberculosisPhytochemicalsHumansMolecular Docking SimulationMolecular Dynamics SimulationPlant ExtractsTuberculosisAntitubercular AgentsEnzyme InhibitorsIsocitrate LyasePhytochemicalsPlant Extractsgallic acidisocitrate lyasemolecular dynamics simulationphytochemicalsTuberculosisvirtual screening

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PMID40530732

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