Ca2+-ATPase from sarco/endoplasmic reticulum (SERCA) is a transmembrane enzyme that plays a central role in regulating cytosolic Ca2+ concentration and maintaining calcium homeostasis within cells. This protein is involved in Ca2+ signaling mechanisms in many biological functions, including muscle contraction, gene expression, cell motility and apoptosis. Ca2+-ATPase dysfunction was associated with age-related diseases and various pathophysiological conditions, such as cardiovascular diseases, neurodegenerative disorders, muscular diseases, inflammation and cancer.
We observed interesting interactions of SERCA with natural compounds and their derivatives, connected with conformational changes of SERCA. Our aim is to study these effects by means of computational biology approaches using MD simulations.

Computational biophysics
Vedecká časť: 

Using NAMD scaled molecular dynamics we plan to
1. Construct models for basic stable or semi-stable SERCA conformations simulating physiological conditions (membrane, water, ions)
2. Found main conformational changes caused by the interactions with nature compounds and their derivatives.
The results will be confronted with experimental approaches (enzymatic assays, fluorescent probes, electrochemistry of membrane proteins).

VISKUPIČOVÁ, Jana - ŠTROSOVÁ, Miriam - ŽIŽKOVÁ, Petronela - MÁJEKOVÁ, Magdaléna - HORÁKOVÁ, Ľubica. Rutin stimulates sarcoplasmic reticulum Ca2+-ATPase activity (SERCA1) and protects SERCA1 from peroxynitrite mediated injury. In Molecular and Cellular Biochemistry : an international journal for chemical biology in health and disease, 2015, vol. 402, iss. 1-2, p. 51-62.

VISKUPIČOVÁ, Jana - MÁJEKOVÁ, Magdaléna - HORÁKOVÁ, Ľubica. Inhibition of the sarco/endoplasmic reticulum Ca2+-ATPase (SERCA1) by rutin derivatives. In Journal of Muscle Research and Cell Motility, 2015, vol. 36, p. 183-194.

ŽIŽKOVÁ, Petronela - BLAŠKOVIČ, Dušan - MÁJEKOVÁ, Magdaléna - ŠVORC, Ľubomír - RAČKOVÁ, Lucia - RATKOVSKÁ, Ľubica - VEVERKA, Miroslav - HORÁKOVÁ, Ľubica. Novel quercetin derivatives in treatment of peroxynitrite-oxidized SERCA1. In Molecular and Cellular Biochemistry : an international journal for chemical biology in health and disease, 2014, vol. 386, iss. 1-2, p. 1-14.

Socioekonomický a technologický dopad: 

Our study will contribute to better understanding of SERCA molecular mechanism of action and modulation. The results will help to find new therapeutic approaches for chronic diseases as neurodegenerative, cancer, cardiovascular, etc.

Technická časť: 

NAMD, 50 processors appr,

Prepojenie s grantovými úlohami: 
VEGA 2/0033/14; APVV-15-0455, COST CA15135
RODRÍGUEZ, Yoel - MÁJEKOVÁ, Magdaléna**. Structural Changes of Sarco/Endoplasmic Reticulum Ca2+-ATPase Induced by Rutin Arachidonate: A Molecular Dynamics Study. In Biomolecules : Open Access Journal, 2020, vol. 10, no. 2, art. no. 214. ISSN 2218-273X. Dostupné na internete: <>(ITMS 26230120002 : Slovenská infraštruktúra pre vysokovýkonné počítanie – Regionálna konkurencieschopnosť a zamestnanosť. ITMS 26210120002 : Slovenská infraštruktúra pre vysokovýkonné počítanie - Konvergencia). Typ: ADMA