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    In silico Molecular Docking and Comparative in-vitro Analysis of Ethyl 3, 4, 5‑Trihydroxybenzoate and its Derivative Isolated from Hippophae rhamnoides Leaves as Free Radical Scavenger and Anti‑Inflammatory Compound

    P K Pandey2,3,4, Bahar Ahmed3★, Haider A. Khan5, M. Bala6, Jagdish Prasad2★ Corresponding author

    1. 1Division of Radiation Biology, Institute of Nuclear Medicine and Allied Sciences, Defence Research and Development Organisation, Departments of, India.
    2. 2Pharmaceutical Chemistry and, India.
    3. 3Center for Translational and Clinical Research, Jamia Hamdard, New Delhi, India.
    4. 4Medical Elementology and Toxicology, Jamia Hamdard, India.
    5. 5Defence Institute of Bioenergy and Research, Goraparao, Haldwani, Uttarakhand, India.

    CORRESPONDENCE

    Bahar Ahmed

    Center for Translational and Clinical Research, Jamia Hamdard, New Delhi, India.

    baharjh59@gmail.com

    Received: 07-12-2018; Revised: 09-02-2019.

    Volume 15, Issue 64s · pp. S313–S319 · PUBLISHED 26 August 2019 · DOI: 10.4103/pm.pm_625_18

    View on Pharmacogn. Mag. original site ↗

    ABSTRACT

    Objective: The objective of this study is to determine the antioxidant and anti‑inflammatory potential of GAE and GA derivatives isolated from H. rhamnoides leaves, in vitro and in silico approach target on COX‑2 and SOD receptor. Materials and Methods: The isolated compounds GAE, GA, and derivatives 4‑O methyl gallic acid (4‑OMGA), pyrogallol (PG) were docked using Schrodinger’s (LLC, Cambridge, USA) tools. Further in vitro antioxidant activity was determined using the 2, 2‑diphenyl‑1‑picrylhydrazyl (DPPH) and superoxide radical anion scavenging activity. The anti‑inflammatory activity was evaluated using COX‑2 inhibitory assay in lipopolysaccharide‑stimulated RAW 264.7 cell line. Results: In silico result showed notable binding affinity of GAE with the SOD and COX‑2 receptors followed by GA > PG > 4‑OMGA. Experimentally, GAE confirmed promising antioxidant potential (DPPH; half‑maximal inhibitory concentration 20.3 ± 2.65), SOD anion at 50 µM as well anti‑inflammatory activity by inhibiting the COX‑2 activity in RAW 264.7 cell line. Conclusion: The result demonstrated the potential biological activities of GAE, GA, and derivatives. In silico finding may act as precious tools to further unlock these potential therapeutic agents against oxidative stress.

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      Pandey, P. K., Ahmed, B., Khan, H. A., Bala, M., & Prasad, J. (2019). In silico Molecular Docking and Comparative in-vitro Analysis of Ethyl 3, 4, 5‑Trihydroxybenzoate and its Derivative Isolated from Hippophae rhamnoides Leaves as Free Radical Scavenger and Anti‑Inflammatory Compound. Pharmacognosy Magazine, 15(64s), S313–S319. https://doi.org/10.4103/pm.pm_625_18