МОЛЕКУЛЯРНЫЙ ДОКИНГ И ЭКСПЕРИМЕНТАЛЬНАЯ ОЦЕНКА ПЕПТИДА, ВЗАИМОДЕЙСТВУЮЩЕГО С CTLA-4

S. V. Podlesnykh; V. V. Lampatov; A. I. Khlebnikov; A. I. Chapoval

doi:10.18097/PBMC20206602156

МОЛЕКУЛЯРНЫЙ ДОКИНГ И ЭКСПЕРИМЕНТАЛЬНАЯ ОЦЕНКА ПЕПТИДА, ВЗАИМОДЕЙСТВУЮЩЕГО С CTLA-4

Translated title of the contribution: Molecular docking study and experimental evaluation of potential CTLA-4 binding peptides

S. V. Podlesnykh, V. V. Lampatov, A. I. Khlebnikov, A. I. Chapoval

Innovations in Medicine, Center for (IM)

Research output: Contribution to journal › Article › peer-review

Abstract

Current advances in research of immune checkpoints CTLA-4, PD-1, PD-L1, opened new possibilities for effective cancer immunotherapy using monoclonal antibodies. However, antibodies have a number of limitations for clinical use, which provides a basis for the search for low molecular weight compounds capable of regulating (blocking) molecules that inhibit the immune response. This paper presents the results of molecular docking and evaluation of synthetic peptide interaction with a CTLA-4 molecule. Using mathematical modeling, it was shown that peptides interacted with the ⁹⁹MYPPPY¹⁰⁴ loop of the CTLA-4 protein and could potentially block the interaction of the CTLA-4 receptor with its natural ligand B7-1. The specificity of the interaction between the identified peptide and recombinant chimeric CTLA-4 protein was evaluated. The detected synthetic peptide can be used for the development of immunomodulatory drugs for therapy of cancer or autoimmune diseases.

Translated title of the contribution	Molecular docking study and experimental evaluation of potential CTLA-4 binding peptides
Original language	Russian
Pages (from-to)	156-161
Number of pages	6
Journal	Biomeditsinskaya Khimiya
Volume	66
Issue number	2
DOIs	https://doi.org/10.18097/PBMC20206602156
State	Published - 2020

Keywords

Immune response
Immunological checkpoints
Immunomodulation
Immunotherapy
Microarray
Peptides
Synthetic peptides

ASJC Scopus subject areas

General Biochemistry, Genetics and Molecular Biology

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10.18097/PBMC20206602156

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title = "МОЛЕКУЛЯРНЫЙ ДОКИНГ И ЭКСПЕРИМЕНТАЛЬНАЯ ОЦЕНКА ПЕПТИДА, ВЗАИМОДЕЙСТВУЮЩЕГО С CTLA-4",

abstract = "Current advances in research of immune checkpoints CTLA-4, PD-1, PD-L1, opened new possibilities for effective cancer immunotherapy using monoclonal antibodies. However, antibodies have a number of limitations for clinical use, which provides a basis for the search for low molecular weight compounds capable of regulating (blocking) molecules that inhibit the immune response. This paper presents the results of molecular docking and evaluation of synthetic peptide interaction with a CTLA-4 molecule. Using mathematical modeling, it was shown that peptides interacted with the 99MYPPPY104 loop of the CTLA-4 protein and could potentially block the interaction of the CTLA-4 receptor with its natural ligand B7-1. The specificity of the interaction between the identified peptide and recombinant chimeric CTLA-4 protein was evaluated. The detected synthetic peptide can be used for the development of immunomodulatory drugs for therapy of cancer or autoimmune diseases.",

keywords = "Immune response, Immunological checkpoints, Immunomodulation, Immunotherapy, Microarray, Peptides, Synthetic peptides",

author = "Podlesnykh, {S. V.} and Lampatov, {V. V.} and Khlebnikov, {A. I.} and Chapoval, {A. I.}",

note = "Funding Information: Key words: peptides; immunological checkpoints; immune response; microarray; synthetic peptides; immunotherapy; immunomodulation Funding. This work was financially supported by the Russian Foundation for Basic Research (No. 17-04-00321 and 17-54-33003), the State plan of the Ministry of Education and Science of the Russian Federation (No. 6.3892.2017/4.6.). Publisher Copyright: {\textcopyright} 2020 Russian Academy of Medical Sciences. All rights reserved.",

year = "2020",

doi = "10.18097/PBMC20206602156",

language = "Russian",

volume = "66",

pages = "156--161",

journal = "Biomeditsinskaya Khimiya",

issn = "2310-6972",

publisher = "Rossiiskaya Akademiya Meditsinskikh Nauk",

number = "2",

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AU - Podlesnykh, S. V.

AU - Lampatov, V. V.

AU - Khlebnikov, A. I.

AU - Chapoval, A. I.

N1 - Funding Information: Key words: peptides; immunological checkpoints; immune response; microarray; synthetic peptides; immunotherapy; immunomodulation Funding. This work was financially supported by the Russian Foundation for Basic Research (No. 17-04-00321 and 17-54-33003), the State plan of the Ministry of Education and Science of the Russian Federation (No. 6.3892.2017/4.6.). Publisher Copyright: © 2020 Russian Academy of Medical Sciences. All rights reserved.

PY - 2020

Y1 - 2020

N2 - Current advances in research of immune checkpoints CTLA-4, PD-1, PD-L1, opened new possibilities for effective cancer immunotherapy using monoclonal antibodies. However, antibodies have a number of limitations for clinical use, which provides a basis for the search for low molecular weight compounds capable of regulating (blocking) molecules that inhibit the immune response. This paper presents the results of molecular docking and evaluation of synthetic peptide interaction with a CTLA-4 molecule. Using mathematical modeling, it was shown that peptides interacted with the 99MYPPPY104 loop of the CTLA-4 protein and could potentially block the interaction of the CTLA-4 receptor with its natural ligand B7-1. The specificity of the interaction between the identified peptide and recombinant chimeric CTLA-4 protein was evaluated. The detected synthetic peptide can be used for the development of immunomodulatory drugs for therapy of cancer or autoimmune diseases.

AB - Current advances in research of immune checkpoints CTLA-4, PD-1, PD-L1, opened new possibilities for effective cancer immunotherapy using monoclonal antibodies. However, antibodies have a number of limitations for clinical use, which provides a basis for the search for low molecular weight compounds capable of regulating (blocking) molecules that inhibit the immune response. This paper presents the results of molecular docking and evaluation of synthetic peptide interaction with a CTLA-4 molecule. Using mathematical modeling, it was shown that peptides interacted with the 99MYPPPY104 loop of the CTLA-4 protein and could potentially block the interaction of the CTLA-4 receptor with its natural ligand B7-1. The specificity of the interaction between the identified peptide and recombinant chimeric CTLA-4 protein was evaluated. The detected synthetic peptide can be used for the development of immunomodulatory drugs for therapy of cancer or autoimmune diseases.

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KW - Immunological checkpoints

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KW - Immunotherapy

KW - Microarray

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KW - Synthetic peptides

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МОЛЕКУЛЯРНЫЙ ДОКИНГ И ЭКСПЕРИМЕНТАЛЬНАЯ ОЦЕНКА ПЕПТИДА, ВЗАИМОДЕЙСТВУЮЩЕГО С CTLA-4

Abstract

Keywords

ASJC Scopus subject areas

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