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Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex

In order to develop new anti-cancer drugs more efficiently and reduce side effects based on active drug targets, the virtual drug screening was carried out through the target of G-quadruplexes and 23 hit compounds were, thus, screened out as potential anticancer drugs. Six classical G-quadruplex com...

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Autores principales: Ouyang, Ruizhuo, Liu, Jinyao, Wang, Shen, Zhang, Weilun, Feng, Kai, Liu, Conghao, Liu, Baolin, Miao, Yuqing, Zhou, Shuang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10222998/
https://www.ncbi.nlm.nih.gov/pubmed/37242656
http://dx.doi.org/10.3390/pharmaceutics15051414
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author Ouyang, Ruizhuo
Liu, Jinyao
Wang, Shen
Zhang, Weilun
Feng, Kai
Liu, Conghao
Liu, Baolin
Miao, Yuqing
Zhou, Shuang
author_facet Ouyang, Ruizhuo
Liu, Jinyao
Wang, Shen
Zhang, Weilun
Feng, Kai
Liu, Conghao
Liu, Baolin
Miao, Yuqing
Zhou, Shuang
author_sort Ouyang, Ruizhuo
collection PubMed
description In order to develop new anti-cancer drugs more efficiently and reduce side effects based on active drug targets, the virtual drug screening was carried out through the target of G-quadruplexes and 23 hit compounds were, thus, screened out as potential anticancer drugs. Six classical G-quadruplex complexes were introduced as query molecules, and the three-dimensional similarity of molecules was calculated by shape feature similarity (SHAFTS) method so as to reduce the range of potential compounds. Afterwards, the molecular docking technology was utilized to perform the final screening followed by the exploration of the binding between each compound and four different structures of G-quadruplex. In order to verify the anticancer activity of the selected compounds, compounds 1, 6 and 7 were chosen to treat A549 cells in vitro, the lung cancer epithelial cells, for further exploring their anticancer activity. These three compounds were found to be of good characteristics in the treatment of cancer, which revealed the great application prospect of the virtual screening method in developing new drugs.
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spelling pubmed-102229982023-05-28 Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex Ouyang, Ruizhuo Liu, Jinyao Wang, Shen Zhang, Weilun Feng, Kai Liu, Conghao Liu, Baolin Miao, Yuqing Zhou, Shuang Pharmaceutics Article In order to develop new anti-cancer drugs more efficiently and reduce side effects based on active drug targets, the virtual drug screening was carried out through the target of G-quadruplexes and 23 hit compounds were, thus, screened out as potential anticancer drugs. Six classical G-quadruplex complexes were introduced as query molecules, and the three-dimensional similarity of molecules was calculated by shape feature similarity (SHAFTS) method so as to reduce the range of potential compounds. Afterwards, the molecular docking technology was utilized to perform the final screening followed by the exploration of the binding between each compound and four different structures of G-quadruplex. In order to verify the anticancer activity of the selected compounds, compounds 1, 6 and 7 were chosen to treat A549 cells in vitro, the lung cancer epithelial cells, for further exploring their anticancer activity. These three compounds were found to be of good characteristics in the treatment of cancer, which revealed the great application prospect of the virtual screening method in developing new drugs. MDPI 2023-05-05 /pmc/articles/PMC10222998/ /pubmed/37242656 http://dx.doi.org/10.3390/pharmaceutics15051414 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Ouyang, Ruizhuo
Liu, Jinyao
Wang, Shen
Zhang, Weilun
Feng, Kai
Liu, Conghao
Liu, Baolin
Miao, Yuqing
Zhou, Shuang
Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
title Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
title_full Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
title_fullStr Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
title_full_unstemmed Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
title_short Virtual Screening-Based Study of Novel Anti-Cancer Drugs Targeting G-Quadruplex
title_sort virtual screening-based study of novel anti-cancer drugs targeting g-quadruplex
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10222998/
https://www.ncbi.nlm.nih.gov/pubmed/37242656
http://dx.doi.org/10.3390/pharmaceutics15051414
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