CALCULATION OF THE STABILITY OF CANDIDATE VACCINES FOR THE PREVENTION OF DENGUE FEVER AND THEIR COMPLEXES WITH TOLL-LIKE RECEPTORS USING MOLECULAR DYNAMICS

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Abstract

Rational vaccine design requires not only the prediction of immunogenic epitopes, but also a careful assessment of the structural stability of candidates and their ability to effectively interact with innate immunity receptors. The stability of four candidate vaccines and their complexes with toll-like receptors was assessed using molecular dynamics modeling using the Gromacs-2023 software package. The structures of the complexes of the considered chimeric candidate proteins for the Dengue virus vaccine with extracellular domains (ectodomains) of human toll-like receptors TLR4 and TLR8 were obtained as a result of molecular docking performed by the ZDOCK server. The affinity of the complexes was evaluated using the PRODIGY server.

About the authors

A. A Chernyavsky

NRC "Kurchatov Institute"

Email: cherniavskii.aa@phystech.edu
Moscow, Russia

V. I Timofeev

NRC "Kurchatov Institute"

Moscow, Russia

A. A Tyulenev

NRC "Kurchatov Institute"

Moscow, Russia

A. S Ivanovsky

NRC "Kurchatov Institute"

Moscow, Russia

Yu. V Kordonskaya

NRC "Kurchatov Institute"

Moscow, Russia

M. A Marchenkova

NRC "Kurchatov Institute"; Southern Federal University

Moscow, Russia; Rostov-on-Don, Russia

Yu. V Pisarevsky

NRC "Kurchatov Institute"

Moscow, Russia

Yu. A Dyakova

NRC "Kurchatov Institute"

Moscow, Russia

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