Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory

The new cancer immunotherapy has been carried out with an almost messianic zeal, but its molecular basis remains unclear due to the complexity of programmed death ligand 1 (PD-L1) dimerization. In this study, a new and integral multiple dimerization-modes transformation process of PD-L1s (with a new...

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Autores principales:	Zhong-Xing Zhou, Hong-Xing Zhang, Qing-Chuan Zheng
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	self-assembly network molecular dynamics dimerization-modes stability self-assembly transformation kinetic rate PD-L1 Chemistry QD1-999
Acceso en línea:	https://doaj.org/article/778579e3af494c15a2f146831d83c6da
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spelling	oai:doaj.org-article:778579e3af494c15a2f146831d83c6da2021-11-09T16:04:07ZPredicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory2296-264610.3389/fchem.2021.783444https://doaj.org/article/778579e3af494c15a2f146831d83c6da2021-11-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fchem.2021.783444/fullhttps://doaj.org/toc/2296-2646The new cancer immunotherapy has been carried out with an almost messianic zeal, but its molecular basis remains unclear due to the complexity of programmed death ligand 1 (PD-L1) dimerization. In this study, a new and integral multiple dimerization-modes transformation process of PD-L1s (with a new PD-L1 dimerization mode and a new transformation path discovered) and the corresponding mechanism are predicted using theoretical and computational methods. The results of the state analysis show that 5 stable binding states exist in system. A generalized inter-state transformation rate (GITR) theory is also proposed in such multiple-states self-assembly system to explore the kinetic characteristics of inter-state transformation. A “drug insertion” path was identified as the dominant path of the PD-L1 dimerization-modes transformation. Above results can provide supports for both the relative drug design and other multiple-states self-assembly system from the theoretical chemistry perspective.Zhong-Xing ZhouHong-Xing ZhangQing-Chuan ZhengQing-Chuan ZhengFrontiers Media S.A.articleself-assembly networkmolecular dynamicsdimerization-modes stabilityself-assembly transformation kinetic ratePD-L1ChemistryQD1-999ENFrontiers in Chemistry, Vol 9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	self-assembly network molecular dynamics dimerization-modes stability self-assembly transformation kinetic rate PD-L1 Chemistry QD1-999
spellingShingle	self-assembly network molecular dynamics dimerization-modes stability self-assembly transformation kinetic rate PD-L1 Chemistry QD1-999 Zhong-Xing Zhou Hong-Xing Zhang Qing-Chuan Zheng Qing-Chuan Zheng Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory
description	The new cancer immunotherapy has been carried out with an almost messianic zeal, but its molecular basis remains unclear due to the complexity of programmed death ligand 1 (PD-L1) dimerization. In this study, a new and integral multiple dimerization-modes transformation process of PD-L1s (with a new PD-L1 dimerization mode and a new transformation path discovered) and the corresponding mechanism are predicted using theoretical and computational methods. The results of the state analysis show that 5 stable binding states exist in system. A generalized inter-state transformation rate (GITR) theory is also proposed in such multiple-states self-assembly system to explore the kinetic characteristics of inter-state transformation. A “drug insertion” path was identified as the dominant path of the PD-L1 dimerization-modes transformation. Above results can provide supports for both the relative drug design and other multiple-states self-assembly system from the theoretical chemistry perspective.
format	article
author	Zhong-Xing Zhou Hong-Xing Zhang Qing-Chuan Zheng Qing-Chuan Zheng
author_facet	Zhong-Xing Zhou Hong-Xing Zhang Qing-Chuan Zheng Qing-Chuan Zheng
author_sort	Zhong-Xing Zhou
title	Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory
title_short	Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory
title_full	Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory
title_fullStr	Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory
title_full_unstemmed	Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory
title_sort	predicting a kind of unusual multiple-states dimerization-modes transformation in protein pd-l1 system by computational investigation and a generalized rate theory
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/778579e3af494c15a2f146831d83c6da
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_version_	1718440940088066048

Predicting a Kind of Unusual Multiple-States Dimerization-Modes Transformation in Protein PD-L1 System by Computational Investigation and a Generalized Rate Theory

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