Cover Image

In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer

The limited treatment options for triple-negative breast cancer are attributed to the absence of hormone receptor and human epidermal growth factor receptor 2 gene expression. There is a growing need to explore novel therapeutic drugs or combination therapies that can enhance the efficacy of Triple...

Full description

Saved in:
Bibliographic Details
Main Authors: Permana, Sofy, Hanum, Halida A., Azizah, Maghfira R., Ilmiyah, Silvi Z., Permana, Aiko Z., Norahmawati, Eviana, Widodo, Edwin, Fakurazi, Sharida, Kawamoto, Yoshiyuki, Endharti, Agustina T.
Format: Article
Language:English
Published: Faculty of Pharmacy, University of Benin 2024
Online Access:http://psasir.upm.edu.my/id/eprint/114551/1/114551.pdf
http://psasir.upm.edu.my/id/eprint/114551/
https://tjnpr.org/index.php/home/article/view/4596
Tags: Add Tag
No Tags, Be the first to tag this record!
id my.upm.eprints.114551
record_format eprints
spelling my.upm.eprints.1145512025-01-20T00:14:43Z http://psasir.upm.edu.my/id/eprint/114551/ In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer Permana, Sofy Hanum, Halida A. Azizah, Maghfira R. Ilmiyah, Silvi Z. Permana, Aiko Z. Norahmawati, Eviana Widodo, Edwin Fakurazi, Sharida Kawamoto, Yoshiyuki Endharti, Agustina T. The limited treatment options for triple-negative breast cancer are attributed to the absence of hormone receptor and human epidermal growth factor receptor 2 gene expression. There is a growing need to explore novel therapeutic drugs or combination therapies that can enhance the efficacy of Triple Negative Breast Cancer. Tectona grandis, with its antioxidant properties and potential health benefits, holds promise in cancer prevention and therapy. The objective of this research is to evaluate the potential of the bioactive substances of T. grandis as cancer drugs. The matrix metalloproteinase-9 structure was obtained from Protein Data Bank, while the substances derived from T. grandis were sourced from various existing studies and screened using PASS database, Lipinski’s rule of five, and Veber rule. The molecular docking was performed using PyRx and visualized using PyMOL. ProteinsPlus and LigPlus were used to visualize the interaction between protein and ligand in a diagram. Twelve active substances of T. grandis leaves (butyl acetate, 4-hydroxy-4-methyl-2-pentanone, glycerin monoacetate, glycerin diacetate, methyl decanoate, sinapic acid, gallic acid, ferulic acid, P-coumarate, cinnamic acid, vanillic acid, and quercetin) show potential as anticancer agents based on PASS screening from Lipinski's rule of five and Veber rule. Among these, quercetin (-10), gallic acid (-7.3), and ferulic acid (-7.3) demonstrate the lowest binding energies according to molecular docking. Notably, quercetin exhibits the most favorable activity potential in PASS screening for both anticarcinogenic (0.757/0.007) and antineoplastic especially against breast cancer (0.577/0.012). Quercetin demonstrated the highest potential to work as a Matrix Metalloproteinase-9 inhibitor. Faculty of Pharmacy, University of Benin 2024-09-01 Article PeerReviewed text en cc_by_nc_nd_4 http://psasir.upm.edu.my/id/eprint/114551/1/114551.pdf Permana, Sofy and Hanum, Halida A. and Azizah, Maghfira R. and Ilmiyah, Silvi Z. and Permana, Aiko Z. and Norahmawati, Eviana and Widodo, Edwin and Fakurazi, Sharida and Kawamoto, Yoshiyuki and Endharti, Agustina T. (2024) In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer. Tropical Journal of Natural Product Research, 8 (8). pp. 8047-8053. ISSN 2616-0684; eISSN: 2616-0692 https://tjnpr.org/index.php/home/article/view/4596 10.26538/tjnpr/v8i8.18
institution Universiti Putra Malaysia
building UPM Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Putra Malaysia
content_source UPM Institutional Repository
url_provider http://psasir.upm.edu.my/
language English
description The limited treatment options for triple-negative breast cancer are attributed to the absence of hormone receptor and human epidermal growth factor receptor 2 gene expression. There is a growing need to explore novel therapeutic drugs or combination therapies that can enhance the efficacy of Triple Negative Breast Cancer. Tectona grandis, with its antioxidant properties and potential health benefits, holds promise in cancer prevention and therapy. The objective of this research is to evaluate the potential of the bioactive substances of T. grandis as cancer drugs. The matrix metalloproteinase-9 structure was obtained from Protein Data Bank, while the substances derived from T. grandis were sourced from various existing studies and screened using PASS database, Lipinski’s rule of five, and Veber rule. The molecular docking was performed using PyRx and visualized using PyMOL. ProteinsPlus and LigPlus were used to visualize the interaction between protein and ligand in a diagram. Twelve active substances of T. grandis leaves (butyl acetate, 4-hydroxy-4-methyl-2-pentanone, glycerin monoacetate, glycerin diacetate, methyl decanoate, sinapic acid, gallic acid, ferulic acid, P-coumarate, cinnamic acid, vanillic acid, and quercetin) show potential as anticancer agents based on PASS screening from Lipinski's rule of five and Veber rule. Among these, quercetin (-10), gallic acid (-7.3), and ferulic acid (-7.3) demonstrate the lowest binding energies according to molecular docking. Notably, quercetin exhibits the most favorable activity potential in PASS screening for both anticarcinogenic (0.757/0.007) and antineoplastic especially against breast cancer (0.577/0.012). Quercetin demonstrated the highest potential to work as a Matrix Metalloproteinase-9 inhibitor.
format Article
author Permana, Sofy
Hanum, Halida A.
Azizah, Maghfira R.
Ilmiyah, Silvi Z.
Permana, Aiko Z.
Norahmawati, Eviana
Widodo, Edwin
Fakurazi, Sharida
Kawamoto, Yoshiyuki
Endharti, Agustina T.
spellingShingle Permana, Sofy
Hanum, Halida A.
Azizah, Maghfira R.
Ilmiyah, Silvi Z.
Permana, Aiko Z.
Norahmawati, Eviana
Widodo, Edwin
Fakurazi, Sharida
Kawamoto, Yoshiyuki
Endharti, Agustina T.
In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer
author_facet Permana, Sofy
Hanum, Halida A.
Azizah, Maghfira R.
Ilmiyah, Silvi Z.
Permana, Aiko Z.
Norahmawati, Eviana
Widodo, Edwin
Fakurazi, Sharida
Kawamoto, Yoshiyuki
Endharti, Agustina T.
author_sort Permana, Sofy
title In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer
title_short In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer
title_full In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer
title_fullStr In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer
title_full_unstemmed In silico investigations and potential approaches of Tectona grandis via targeting MMP-9 for triple negative breast cancer
title_sort in silico investigations and potential approaches of tectona grandis via targeting mmp-9 for triple negative breast cancer
publisher Faculty of Pharmacy, University of Benin
publishDate 2024
url http://psasir.upm.edu.my/id/eprint/114551/1/114551.pdf
http://psasir.upm.edu.my/id/eprint/114551/
https://tjnpr.org/index.php/home/article/view/4596
_version_ 1823093201270996992
score 13.244413

Similar Items