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    Article

    In silico Exploration of Gmelina asiatica for Multitarget Neuroprotection in Alzheimer's Disease

    Komal Rajesh Andarghiske1, Kancharla Bhanukiran2, Rasha Ksirri1,3, Siva Hemalatha1★★ Corresponding author

    1. 1Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi, Uttar Pradesh, INDIA.
    2. 2Department of Pharmacognosy, GITAM School of Pharmacy, GITAM (Deemed to be University), Visakhapatnam, Andhra Pradesh, INDIA.
    3. 3Department of Pharmacognosy, Faculty of Pharmacy, University of Damascus, Damascus, SYRIA.

    CORRESPONDENCE

    Siva Hemalatha

    Professor and Head, Department of Pharmaceutical Engineering and Technology, Indian Institute of Technology (Banaras Hindu University), Varanasi-221005, Uttar Pradesh, INDIA.

    shemalatha.phe@itbhu.ac.in

    ORCID: 0000-0002-2928-1446

    Received: 22-09-2024; Revised: 29-10-10; Accepted: 03-12-2024.

    Volume 17, Issue 1 · pp. 115–125 · PUBLISHED 2025 · DOI: 10.5530/pres.20251950

    View on Pharmacogn. Res. original site ↗

    ABSTRACT

    Background Gmelina asiatica, commonly known as Asian Bushbeach, has traditionally been used for neurological disorders. Objectives To identify the phytoconstituents activity in Alzheimer's disease through in silico approach. Materials and Methods The following targets AChE, BACE1, GSK-3, and TACE1 were selected based on AD pathophysiology for in silico studies. The listed phytoconstituents were docked and MD simulations were carried out using Auto Dock and Desmond-maestro, respectively. Further, DFT studies were performed using Gaussview software. Results Among all listed ligands, isorhoifolin was identified as the most effective compound based on binding scores of AChE (-10.9 kcal/mol), BACE1 (-10.2 kcal/mol), GSK-3 (-9.7 kcal/mol), and TACE1 (-9 kcal/mol). Further, molecular dynamics simulations of BACE1-isorhoifolin and AChE-isorhoifolin complexes demonstrated stability for up to 200 ns. Density Functional Theory (DFT) studies indicated isorhoifolin have energy gap of -0.162 eV along with that electrostatic potential surface map indicates its good reactivity and charge distribution. Additionally, ADMET analysis confirmed that isorhoifolin have drug-likeness properties and safe for human biological system. Conclusion These study findings suggest that isorhoifolin from Gmelina asiatica may have potential anti-Alzheimer's activity meriting further biological evaluations.

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      Andarghiske, K. R., Bhanukiran, K., Ksirri, R., & Hemalatha, S. (2025). In silico Exploration of Gmelina asiatica for Multitarget Neuroprotection in Alzheimer's Disease. Pharmacognosy Research, 17(1), 115–125. https://doi.org/10.5530/pres.20251950