Molecular Simulation of GABA(A) Receptor to Study of Effects on Nervous Stimulants Inhibitory and Blood Pressure; A Nano Molecular Modeling of GABARAP

Amir Safi Najafabadi¹, Saharnaz Ahmadi², Mina Mohammadian Fardin³, Reza Rasoolzadeh⁴* and Fahimehsadat Vajedi⁵

¹Young Researchers and Elite Club, Najafabad Branch, Islamic Azad University, Najafabad, Iran. ²Department of Biology,Science and Research Branch, Islamic Azad University, Tehran, Iran. ³Department of Biology, college of Basis Sciences, kurdistan Science and Research Branch, Islamic Azad University, Sanandaj, Iran. ⁴Young Researchers and Elites Club, Science and Research Branch,Islamic Azad University, Tehran, Iran ⁵Department of Inorganic Chemistry, Faculty of Chemistry,University of Kashan,Kashan,I.R. Iran.

ABSTRACT: GABA is the most distributed inhibitory neurotransmitter that used by 25-50% of all synapses. Most of the physiological functions of GABA are provided by GABAA receptors which it is a member of the ionotropic receptor family.The purpose of the current study on the energy levels of GABA receptor was to further analyze the effects of molecular structure stability from biophysical point of view. In this study, we worked on the Monte Carlo method with AMBER, BIO+ and OPLS force fields. kinetic energy, potential energy and total energy in 295, 298,305, 310and 315 Kelvin temperatures were used for computation. For kinetic energy ,total energy and potential energy in 310 K temperature(the body normal temperature)amount of energy decreased. This can be interpreted that the molecule is in its most stable condition. The results showed that the chemical structure of GABA is stable in body temperature, so it can be used for proper drug designing.

KEYWORDS: GABA receptors; Drug design; Blood pressure; Molecular mechanics; Nervous Stimulants

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