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ORIGINAL RESEARCH article

Front. Chem.
Sec. Nanoscience
Volume 12 - 2024 | doi: 10.3389/fchem.2024.1383620
This article is part of the Research Topic Bioactive Containing Plant Based Waste for (Nano)-Biocomposites: Applications in Biomedicine, Health, and Bioremediation View all articles

Exploring Essential-oil Based Bio-Composite: Molecular Docking, and In Vitro Analysis for Oral Bacterial Biofilm Inhibition

Provisionally accepted
Niamat Ullah Niamat Ullah 1Zia U. Syed Zia U. Syed 2Rabia Baloch Rabia Baloch 3Adnan Amin Adnan Amin 1,4*Aygun Nasibova Aygun Nasibova 5Dragica Selakovic Dragica Selakovic 6Gvozden L. Rosic Gvozden L. Rosic 6Sokhib Islamov Sokhib Islamov 7Nasibakhon Naraliyeva Nasibakhon Naraliyeva 8Nidal Jaradat Nidal Jaradat 9Afat O. Mammadova Afat O. Mammadova 10
  • 1 Institute of Microbiology, Faculty of Veterinary and Animal Sciences, Gomal University, Dera Ismail Khan, D.I.Khan, Pakistan
  • 2 Islamia University of Bahawalpur, Bahawalpur, Punjab, Pakistan
  • 3 D.G Khan Medical College, Punjab, Punjab, Pakistan
  • 4 Gomal University, Dera Ismail Khan, Pakistan
  • 5 Research Institute of Crop Husbandry, Ministry of Agriculture of Azerbaijan Republic, Baku, Azerbaijan
  • 6 University of Kragujevac, Kragujevac, Serbia
  • 7 Tashkent State Agrarian University, Tashkent, Uzbekistan
  • 8 Andijan State University, Andijan, Uzbekistan
  • 9 An-Najah National University, Nablus, Palestine
  • 10 Baku State University, Baku, Azerbaijan

The final, formatted version of the article will be published soon.

    Oral Bacterial biofilms are main reason for progression of resistance to antimicrobial agents that may lead to severe conditions including periodontitis and gingivitis. Essential oils based nano-composites can be a promising treatment option here. We investigated cardamom, cinnamon and clove essential oils for their potential in treatment of oral bacterial infections using in vitro and computational tools. A detailed analysis of the drug-likeness and physicochemical properties of all constituents was performed. Molecular docking studies revealed that the binding free energy of carbopol-940 and eugenol complex was -2.0 kcal/mol, Carbapol 940-Anisaldehyde binding free energy was -1.9 kcal/mol while Carbapol940-Eugenol-Anisaldehyde complex had -3.4 kcal/mol. Molecular docking was performed against transcriptional regulator genes 2XCT, 1JIJ, 2Q0P, 4M81 and 3QPI. Eugenol cinnamaldehyde and cineol presented strong interaction with targets. The essential oils were analyzed against Staphylococos aureus and Staphylococos epidermidis isolated from oral cavity of diabetic patients. The cinnamon and clove essential combination presented significant MICs (0.0625/0.0312 mg/mL) against Staphylococos epidermidis and Staphylococos aureus (0.0156/0.0078 mg/mL). In the antiquorum sensing activity cinnamon and clove oil combination presented moderate inhibition (8 mm) against Chromobacterium voilaceum with substantial violacine inhibition (58±1.2%). Likewise, a significant biofilm inhibition was recorded in case of Staphylococos aureus (82.1±0.21%), and Staphylococos epidermidis (84.2±1.3%) in combination. It was thus concluded that combination of clove: cinnamon essential oil based formulation can be employed for preparation of stable nanocomposite and use of Carbapol-940 can be used as compatible biopolymer.

    Keywords: Biofilm, Bio-composite, molecular docking, Essential oil, computational investigations

    Received: 07 Feb 2024; Accepted: 15 Apr 2024.

    Copyright: © 2024 Ullah, Syed, Baloch, Amin, Nasibova, Selakovic, Rosic, Islamov, Naraliyeva, Jaradat and Mammadova. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) or licensor are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

    * Correspondence: Adnan Amin, Gomal University, Dera Ismail Khan, Pakistan

    Disclaimer: All claims expressed in this article are solely those of the authors and do not necessarily represent those of their affiliated organizations, or those of the publisher, the editors and the reviewers. Any product that may be evaluated in this article or claim that may be made by its manufacturer is not guaranteed or endorsed by the publisher.