Modeling of Single-Walled Carbon Nanotube Binding to Nitric Oxide Synthase and Guanylate Cyclase Molecular Structures
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Neurophysiology, Vol. 52, No. 2, March, 2020
Modeling of Single-Walled Carbon Nanotube Binding to Nitric Oxide Synthase and Guanylate Cyclase Molecular Structures V. V. Hurmach,1 S. V. Khrapatiy,1 D. O. Zavodovskyi,2 Yu. I. Prylutskyy,1 E. Täuscher,3 and U. Ritter3 Received August 12, 2019 Previously, we have demonstrated that water dispersible single-walled carbon nanotubes (SWCNTs) may be used in low therapeutic doses in antihypertensive therapy as promising agents capable of activating constitutive nitric oxide synthase (NOS) in spontaneously hypertensive rats, thus increasing the NO production in central and peripheral elements of the cardiovascular system [1]. Here we confirm this effect by docking and molecular dynamics simulations, clearly showing that SWCNTs may interact with NOS and guanylate cyclase molecular structures.
Keywords: single-walled carbon nanotubes, nitric oxide synthase, guanylate cyclase, molecular structure, computer simulation
INTRODUCTION Carbon nanotubes (CNTs) are small-size nano materials attracting significant attention due to their great potential for biomedical applications, in particular for cell visualization, drug delivery, cancer treatment and bone tissue engineering [1–8]. CNTs consist of one or several graphitic shells wrapped into a cylindrical tube and are divided into two groups, multi-walled (MWCNTs) and singlewalled (SWCNTs) CNTs [9, 10]. Ones are some of the toughest nanomaterials discovered and have extraordinary thermal and electrical properties [11, 12]. The surface of CNTs is often modified using either noncovalent or covalent functionalization methods to improve the solubility or dispersion of CNTs in solvents [13]. CNTs interact with biomolecules and can cross the cell membranes [14, 15]. Previously, we have demonstrated that stereotactic injections of SWCNTs in the medullary cardiovascular nuclei of spontaneously hypertensive rats (SHRs) in low therapeutic doses result in noticeable lowering of the blood pressure Taras Shevchenko National University of Kyiv, Kyiv, Ukraine Bogomolets Institute of Physiology, NAS of Ukraine, Kyiv, Ukraine 3 Ilmenau University of Technology, Institute of Chemistry and Biotechnology, Ilmenau, Germany Correspondence should be addressed to Yu.I. Prylutskyy (e-mail: [email protected]). 1 2
[16]. Moreover, we were the first to show that it is nitric oxide (NO) that may contribute to the blood pressure lowering in SHRs following such injections of SWCNTs [17]. Finally, recently we have estimated the effects of long-term systemic administrations of water-dispersible SWCNTs (i.p., subcutaneous, and i.m.) on the amount of NO 2 – (a marker of NO bioavailability) in blood plasma, as well as on the NO 2- level, constitutive NO-synthase (cNOS) activity iin the brain (medulla oblongata) [1]. Taking into account that NO in the cell is synthesized by NOS, and this process is guanylate cyclase (GC)-dependent, computer simulation of SWCNT binding to NOS and GC molecular structures was the goal of this our research.
METHODS Two types of proteins w
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