A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents

In this paper, we selected Pt(en)Cl(4), Pt(dach)Cl(4), and Pt(bipy)Cl(4) with gradually increasing ligands to explore the ligand effect on the properties of platinum(IV) anticancer drugs. The electronic structures and multiple drug properties of these three complexes were studied at the LSDA/SDD lev...

Descripción completa

Detalles Bibliográficos
Autores principales: Yan, Xiaoyang, Gao, Hongwei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2022
Materias:
Oncology
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9161155/
https://www.ncbi.nlm.nih.gov/pubmed/35664783
http://dx.doi.org/10.3389/fonc.2022.860159
_version_ 1784719423262687232
author Yan, Xiaoyang
Gao, Hongwei
author_facet Yan, Xiaoyang
Gao, Hongwei
author_sort Yan, Xiaoyang
collection PubMed
description In this paper, we selected Pt(en)Cl(4), Pt(dach)Cl(4), and Pt(bipy)Cl(4) with gradually increasing ligands to explore the ligand effect on the properties of platinum(IV) anticancer drugs. The electronic structures and multiple drug properties of these three complexes were studied at the LSDA/SDD level using the density functional theory (DFT) method. By comparing the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), electron affinity, atomic charge population, and natural bond orbital (NBO), we found that the order of reducibility is Pt(bipy)Cl(4) > Pt(en)Cl(4) > Pt(dach)Cl(4). Our research can provide the theoretical basis for the development of anticancer drugs.
format Online
Article
Text
id pubmed-9161155
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher Frontiers Media S.A.
record_format MEDLINE/PubMed
spelling pubmed-91611552022-06-03 A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents Yan, Xiaoyang Gao, Hongwei Front Oncol Oncology In this paper, we selected Pt(en)Cl(4), Pt(dach)Cl(4), and Pt(bipy)Cl(4) with gradually increasing ligands to explore the ligand effect on the properties of platinum(IV) anticancer drugs. The electronic structures and multiple drug properties of these three complexes were studied at the LSDA/SDD level using the density functional theory (DFT) method. By comparing the gap between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), electron affinity, atomic charge population, and natural bond orbital (NBO), we found that the order of reducibility is Pt(bipy)Cl(4) > Pt(en)Cl(4) > Pt(dach)Cl(4). Our research can provide the theoretical basis for the development of anticancer drugs. Frontiers Media S.A. 2022-05-19 /pmc/articles/PMC9161155/ /pubmed/35664783 http://dx.doi.org/10.3389/fonc.2022.860159 Text en Copyright © 2022 Yan and Gao 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
Yan, Xiaoyang
Gao, Hongwei
A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents
title A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents
title_full A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents
title_fullStr A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents
title_full_unstemmed A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents
title_short A Theoretical Study on the Medicinal Properties and Eletronic Structures of Platinum(IV) Anticancer Agents With Cl Substituents
title_sort theoretical study on the medicinal properties and eletronic structures of platinum(iv) anticancer agents with cl substituents
topic Oncology
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9161155/
https://www.ncbi.nlm.nih.gov/pubmed/35664783
http://dx.doi.org/10.3389/fonc.2022.860159
work_keys_str_mv AT yanxiaoyang atheoreticalstudyonthemedicinalpropertiesandeletronicstructuresofplatinumivanticanceragentswithclsubstituents
AT gaohongwei atheoreticalstudyonthemedicinalpropertiesandeletronicstructuresofplatinumivanticanceragentswithclsubstituents
AT yanxiaoyang theoreticalstudyonthemedicinalpropertiesandeletronicstructuresofplatinumivanticanceragentswithclsubstituents
AT gaohongwei theoreticalstudyonthemedicinalpropertiesandeletronicstructuresofplatinumivanticanceragentswithclsubstituents

Ejemplares similares