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The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway

BACKGROUND: Breast cancer is the most common type of cancer in women, and vast research is being conducted throughout the world for the treatment of this malignancy by natural products using various computational approaches. Xanthohumol, a prenylated flavonoid, is known for its anticancer activity;...

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Autores principales: Gupta, Kartikey Kumar, Sharma, Kamal Kant, Chandra, Harish, Panwar, Himalaya, Bhardwaj, Nitin, Altwaijry, Najla A., Alsfouk, Aisha A., Dlamini, Zodwa, Afzal, Obaid, Altamimi, Abdulmalik S. A., Khan, Shahanavaj, Mishra, Abhay Prakash
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9798915/
https://www.ncbi.nlm.nih.gov/pubmed/36591523
http://dx.doi.org/10.3389/fonc.2022.950835
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author Gupta, Kartikey Kumar
Sharma, Kamal Kant
Chandra, Harish
Panwar, Himalaya
Bhardwaj, Nitin
Altwaijry, Najla A.
Alsfouk, Aisha A.
Dlamini, Zodwa
Afzal, Obaid
Altamimi, Abdulmalik S. A.
Khan, Shahanavaj
Mishra, Abhay Prakash
author_facet Gupta, Kartikey Kumar
Sharma, Kamal Kant
Chandra, Harish
Panwar, Himalaya
Bhardwaj, Nitin
Altwaijry, Najla A.
Alsfouk, Aisha A.
Dlamini, Zodwa
Afzal, Obaid
Altamimi, Abdulmalik S. A.
Khan, Shahanavaj
Mishra, Abhay Prakash
author_sort Gupta, Kartikey Kumar
collection PubMed
description BACKGROUND: Breast cancer is the most common type of cancer in women, and vast research is being conducted throughout the world for the treatment of this malignancy by natural products using various computational approaches. Xanthohumol, a prenylated flavonoid, is known for its anticancer activity; however, the mechanism behind its action is still in the preliminary stage. METHODS: The current study aimed to analyze the efficacy of xanthohumol compared to the currently available anticancer drugs targeting phosphoinositide-3-kinase (PI3K), serine/threonine kinase (AKT) receptors, and human epidermal growth factor receptor 2 (HER2) for breast cancer treatment through in silico analysis. RESULTS: The result revealed that the target compound showed significant binding affinity to targets within the PI3K, AKT, and HER2 signaling pathways with a binding energy of −7.5, −7.9, and −7.9 kcal/mol, respectively. Further prediction studies were then made concerning this compound’s absorption, distribution, metabolism, and excretion (ADME) as well as drug-likeness properties, resulting in its oral bioavailability with only a single violation of Lipinski’s rule of five. CONCLUSIONS: The finding revealed the ability of xanthohumol to bind with multiple cancer cell signaling molecules including PI3K, AKT kinase, and HER2. The current novel study opened the door to advancing research into the management and treatment of breast cancer.
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spelling pubmed-97989152022-12-30 The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway Gupta, Kartikey Kumar Sharma, Kamal Kant Chandra, Harish Panwar, Himalaya Bhardwaj, Nitin Altwaijry, Najla A. Alsfouk, Aisha A. Dlamini, Zodwa Afzal, Obaid Altamimi, Abdulmalik S. A. Khan, Shahanavaj Mishra, Abhay Prakash Front Oncol Oncology BACKGROUND: Breast cancer is the most common type of cancer in women, and vast research is being conducted throughout the world for the treatment of this malignancy by natural products using various computational approaches. Xanthohumol, a prenylated flavonoid, is known for its anticancer activity; however, the mechanism behind its action is still in the preliminary stage. METHODS: The current study aimed to analyze the efficacy of xanthohumol compared to the currently available anticancer drugs targeting phosphoinositide-3-kinase (PI3K), serine/threonine kinase (AKT) receptors, and human epidermal growth factor receptor 2 (HER2) for breast cancer treatment through in silico analysis. RESULTS: The result revealed that the target compound showed significant binding affinity to targets within the PI3K, AKT, and HER2 signaling pathways with a binding energy of −7.5, −7.9, and −7.9 kcal/mol, respectively. Further prediction studies were then made concerning this compound’s absorption, distribution, metabolism, and excretion (ADME) as well as drug-likeness properties, resulting in its oral bioavailability with only a single violation of Lipinski’s rule of five. CONCLUSIONS: The finding revealed the ability of xanthohumol to bind with multiple cancer cell signaling molecules including PI3K, AKT kinase, and HER2. The current novel study opened the door to advancing research into the management and treatment of breast cancer. Frontiers Media S.A. 2022-12-15 /pmc/articles/PMC9798915/ /pubmed/36591523 http://dx.doi.org/10.3389/fonc.2022.950835 Text en Copyright © 2022 Gupta, Sharma, Chandra, Panwar, Bhardwaj, Altwaijry, Alsfouk, Dlamini, Afzal, Altamimi, Khan and Mishra https://creativecommons.org/licenses/by/4.0/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) and the copyright owner(s) 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.
spellingShingle Oncology
Gupta, Kartikey Kumar
Sharma, Kamal Kant
Chandra, Harish
Panwar, Himalaya
Bhardwaj, Nitin
Altwaijry, Najla A.
Alsfouk, Aisha A.
Dlamini, Zodwa
Afzal, Obaid
Altamimi, Abdulmalik S. A.
Khan, Shahanavaj
Mishra, Abhay Prakash
The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway
title The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway
title_full The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway
title_fullStr The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway
title_full_unstemmed The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway
title_short The integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: Targeting cancer cells signaling PI3K and AKT kinase pathway
title_sort integrative bioinformatics approaches to predict the xanthohumol as anti-breast cancer molecule: targeting cancer cells signaling pi3k and akt kinase pathway
topic Oncology
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9798915/
https://www.ncbi.nlm.nih.gov/pubmed/36591523
http://dx.doi.org/10.3389/fonc.2022.950835
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