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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...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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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. |
format | Online Article Text |
id | pubmed-10222998 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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