Application of Fragment Molecular Orbital Method to investigate dopamine receptors

• Autorzy: Preikša Jokūbas , Śliwa Paweł

Identyfikatory

DOI

10.5604/01.3001.0013.5526

• Języki publikacji: EN

Abstrakty

EN

GPCRs are a vast family of seven-domain transmembrane proteins. This family includes dopamine receptors (D₁, D₂, D₃, D₄, and D₅), which mediate the variety of dopamine-controlled physiological functions in the brain and periphery. Ligands of dopamine receptors are used for managing several neuropsychiatric disorders, including bipolar disorder, schizophrenia, anxiety, and Parkinson’s disease. Recent studies have revealed that dopamine receptors could be part of multiple signaling cascades, rather than of a single signaling pathway. For these targets, a variety of experimental and computational drug design techniques are utilized. In this work, dopamine receptors D₂, D₃, and D₄ were investigated using molecular dynamic method as well as computational ab initio Fragment Molecular Orbital method (FMO), which can reveal atomistic details about ligand binding. The results provided useful insights into the significances of amino acid residues in ligand binding sites. Moreover, similarities and differences between active-sites of three studied types of receptors were examined.

Słowa kluczowe

EN

Fragment Molecular Orbital; molecular dynamic; dopamine receptor

PL

Fragment Molecular Orbital (FMO); dynamika molekularna; receptor dopaminowy

• Wydawca: Państwowa Wyższa Szkoła Zawodowa w Tarnowie
• Czasopismo: Science, Technology and Innovation
• Rocznik: 2019
• Tom: Vol. 6, no. 3
• Strony: 24--32
• Opis fizyczny: Bibliogr. 51 poz., rys., tab.

Twórcy

autor

Preikša Jokūbas

• Faculty of Chemical Engineering and Technology, Cracow University of Technology, Warszawska 24 St, 31–155 Cracow, Poland

autor

Śliwa Paweł

• Faculty of Chemical Engineering and Technology, Cracow University of Technology, Warszawska 24 St, 31–155 Cracow, Poland

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