IDEAS home Printed from https://ideas.repec.org/a/spr/eurphb/v97y2024i11d10.1140_epjb_s10051-024-00822-0.html
   My bibliography  Save this article

Anthracenyl chalcone: a promising anticancer agent—structural and molecular docking studies

Author

Listed:
  • Dian Alwani Zainuri

    (Universiti Sains Malaysia (USM))

  • Nurfatin Najihah Nor Hashim

    (Universiti Sains Malaysia (USM))

  • Nurul Syuhada Affandi

    (Universiti Sains Malaysia (USM))

  • Nurfatiha Juliana Jamsari

    (Universiti Sains Malaysia (USM))

  • Ibrahim Abdul Razak

    (Universiti Sains Malaysia (USM))

Abstract

This study employed computational methods to investigate the potential anticancer activity of two anthracenyl chalcone derivatives: (E)-1-(anthracen-9-yl)-3-(4-dimethylamino)naphthalen-1-yl) prop-2-en-1-one (1) and (E)-1-(9-anthryl)-3-(2,6-dichlorophenyl)prop-2-en-1-one (2). Density Functional Theory (DFT) calculations with the B3LYP/6–311 + + G(d,p) basis set optimized the molecular structures. Hirshfeld surface analysis confirmed the presence of intermolecular interactions (C–H⋯O and C–H⋯π) within the crystal packing. Molecular docking simulations using Cavity-based Docking (CB-Dock) software revealed favorable binding within the active site of the target protein (PDB ID: 1M17). Compound 2 exhibited a slightly stronger binding affinity (− 10.1 kcal/mol) compared to compound 1 (− 9.2 kcal/mol), suggesting a tighter interaction. Both compounds interacted with crucial amino-acid residues (Leu 694, Phe 699, Val 702, Ala 719, Lys 721, Thr 766, Leu 768, Met 769, Pro 770, Gly 772, Cys 773, Arg 817, Asn 818, Leu 820, Thr 830, and Asp 831), including some previously identified as important for known anticancer agents targeting 1M17. These findings suggest the potential of these anthracenyl chalcone derivatives as novel anticancer agents. Graphical abstract

Suggested Citation

  • Dian Alwani Zainuri & Nurfatin Najihah Nor Hashim & Nurul Syuhada Affandi & Nurfatiha Juliana Jamsari & Ibrahim Abdul Razak, 2024. "Anthracenyl chalcone: a promising anticancer agent—structural and molecular docking studies," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 97(11), pages 1-11, November.
    • Handle: RePEc:spr:eurphb:v:97:y:2024:i:11:d:10.1140_epjb_s10051-024-00822-0
    DOI: 10.1140/epjb/s10051-024-00822-0
    as

    Download full text from publisher

    File URL: http://link.springer.com/10.1140/epjb/s10051-024-00822-0
    File Function: Abstract
    Download Restriction: Access to the full text of the articles in this series is restricted.
    File URL: https://libkey.io/10.1140/epjb/s10051-024-00822-0?utm_source=ideas
    LibKey link: if access is restricted and if your library uses this service, LibKey will redirect you to where you can use your library subscription to access this item
    ---><---

    As the access to this document is restricted, you may want to search for a different version of it.

    More about this item

    Statistics

    Access and download statistics

    Corrections

    All material on this site has been provided by the respective publishers and authors. You can help correct errors and omissions. When requesting a correction, please mention this item's handle: RePEc:spr:eurphb:v:97:y:2024:i:11:d:10.1140_epjb_s10051-024-00822-0. See general information about how to correct material in RePEc.

    If you have authored this item and are not yet registered with RePEc, we encourage you to do it here. This allows to link your profile to this item. It also allows you to accept potential citations to this item that we are uncertain about.

    We have no bibliographic references for this item. You can help adding them by using this form .

    If you know of missing items citing this one, you can help us creating those links by adding the relevant references in the same way as above, for each refering item. If you are a registered author of this item, you may also want to check the "citations" tab in your RePEc Author Service profile, as there may be some citations waiting for confirmation.

    For technical questions regarding this item, or to correct its authors, title, abstract, bibliographic or download information, contact: Sonal Shukla or Springer Nature Abstracting and Indexing (email available below). General contact details of provider: http://www.springer.com .

    Please note that corrections may take a couple of weeks to filter through the various RePEc services.

    IDEAS is a RePEc service. RePEc uses bibliographic data supplied by the respective publishers.