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In vitro and Computational Studies of Compounds from Coleus amboinicus against Osteosarcoma

1, 1, 2, 1, 3, 1

  1. 1Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, INDIA.
  2. 2Department of Orthopaedics, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, INDIA.
  3. 3Department of Community Medicine, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, INDIA.

CORRESPONDENCE

Dr. Mukesh Kumar Dharmalingam Jothinathan

Department of Biochemistry, Saveetha Medical College and Hospital, Saveetha Institute of Medical and Technical Sciences, Chennai, Tamil Nadu, INDIA.

itsmemukesh@gmail.com

Received: 27-01-2025; Accepted: 16-05-2025.

Volume 17, Issue 3 · pp. 997-1004 · 2025 · DOI: 10.5530/pres.20252178

ABSTRACT

Osteosarcoma (OS) is among the most prevalent primary bone cancers, predominantly affecting children and adolescents. The average prevalent rate of osteosarcoma is 4.3 per million in males and 3.4 per million in females. Osteosarcoma poses diagnostic challenges due to the often-subtle clinical manifestations. To investigate bioactive compounds in Coleus amboinicus Leaves (CAL) using computational methods and predict, their potential interactions with osteosarcoma cell surface receptors to explore therapeutic possibilities. The extract obtained from CAL was analyzed using a phytochemical assay, Fourier-Transform Infrared (FTIR) spectroscopy, and Gas Chromatography-Mass Spectrometry (GCMS). Molecular docking studies were conducted using Autodock to assess the interactions between the components of the extract and the cell surface receptors of osteosarcoma. The molecular docking experiments assessed the affinity of the phytochemicals to particular proteins that have a significant impact on the cell surface receptors of osteosarcoma. The pharmacokinetic characteristics of the drugs were assessed by examining their ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiles. The computer study identified multiple phytochemicals derived from CAL with substantial binding affinity to the proteins of osteosarcoma cell surface receptors. These substances include beta-D-Glucopyranose, 4-O-beta-D-galactopyranosyl, Hexanoic acid, 1-methylethyl ester, and Paromomycin. The ADMET analysis revealed that most of the discovered drugs possess favorable pharmacokinetic features and are anticipated to have low toxicity. Molecular docking revealed bioactive compounds with strong binding affinity to these receptors, indicating their potential inhibitory effects on cancer cell proliferation. Further research is required to provide comprehensive validation and clinical development.

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    Behera, A., Rahman, R., Joshua, B. V., Ryntathiang, I., Prasad, M., & Jothinathan, M. K. D. (2025). In vitro and Computational Studies of Compounds from Coleus amboinicus against Osteosarcoma. Pharmacognosy Research, 17(3), 997-1004. https://doi.org/10.5530/pres.20252178

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    © 2025 Author(s)

    This is an open access article distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as the author is credited and the new creations are licensed under the identical terms. CC BY-NC-SA 4.0