<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Irzan Nurman</style></author><author><style face="normal" font="default" size="100%">Ninik Mudjihartini</style></author><author><style face="normal" font="default" size="100%">Nurhadi Ibrahim</style></author><author><style face="normal" font="default" size="100%">Linda Erlina</style></author><author><style face="normal" font="default" size="100%">Fadilah Fadilah</style></author><author><style face="normal" font="default" size="100%">Muchtaruddin Mansyur</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">Predictive Simulation and Functional Insights of Serotonin Transporter: Ligand Interactions Explored through Database Analysis</style></title><secondary-title><style face="normal" font="default" size="100%">Pharmacognosy Journal</style></secondary-title></titles><keywords><keyword><style  face="normal" font="default" size="100%">Database Analysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Functional analysis</style></keyword><keyword><style  face="normal" font="default" size="100%">Predictive in silico</style></keyword><keyword><style  face="normal" font="default" size="100%">Serotonin Transporter</style></keyword></keywords><dates><year><style  face="normal" font="default" size="100%">2024</style></year><pub-dates><date><style  face="normal" font="default" size="100%">February 2024</style></date></pub-dates></dates><volume><style face="normal" font="default" size="100%">16</style></volume><pages><style face="normal" font="default" size="100%">52-59</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;Through its ability to facilitate the absorption of serotonin into presynaptic neurons, the serotonin transporter, also known as SERT, an essential component in the control of neurotransmission. To discover SERT possible therapeutic application, it is essential to have a solid understanding of its dynamic behavior, ligand interactions, and functional consequences. Within the scope of this investigation, the predictive simulations is crucial to investigate the complexities of SERT to gain a fresh understanding of its operation. We use the 6AWN model to describe the sequence and simulate the behavior of SERT in silico. Within this simulation, we anticipate the conformational changes of SERT and its reaction to ligand binding with paroxetine, cholesterol, dodecyl-beta-D-maltose (DDM), and sodium hydrogen ion. We discover critical residues that are crucial in the interaction between ligands and proteins. They have paroxetine binding to I.172, I.172, Y.176, and F.341 are examples of hydrophobic interactions. Example of hydrogen bonds include A.96 and pi-stacking: F.341. The blockage of the serotonin transporter is the principal mechanism of action that paroxetine has. Cholesterol interacts with SERT W.500, W.500, W.500, W.500, L.504, and A.507, and it also interacts with the outward-facing conformation of this transporter in two different ways. In general, cholesterol interacts with SERT and ligands to stabilize their optimal activity and structure. DDM contact with SERT is also a part of this interaction. R.104, D.328, E.494, Y.495, G.498, P.499, T.503, F.556, L.557, S.559, P.561, Y.579, G.582, T.583, and F.586 are the numbers that are currently in use. Within the context of glucosyl transfer processes, DDM has been utilized as an acceptor. And the interaction of Na with SERT S.263, which causes a change in the structure of SERT. Serotonin transporters are present in the environment.&lt;/p&gt;
</style></abstract><issue><style face="normal" font="default" size="100%">1</style></issue><work-type><style face="normal" font="default" size="100%">Original Article</style></work-type><section><style face="normal" font="default" size="100%">52</style></section><auth-address><style face="normal" font="default" size="100%">&lt;p class=&quot;rtejustify&quot;&gt;&lt;strong&gt;Irzan Nurman&lt;sup&gt;1,2&lt;/sup&gt;, Ninik Mudjihartini&lt;sup&gt;3&lt;/sup&gt;, Nurhadi Ibrahim&lt;sup&gt;2,4,5&lt;/sup&gt;*, Linda Erlina&lt;sup&gt;6,7&lt;/sup&gt;, Fadilah Fadilah&lt;sup&gt;6,7&lt;/sup&gt;*, Muchtaruddin Mansyur&lt;sup&gt;8&lt;/sup&gt;&lt;/strong&gt;&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;1&lt;/sup&gt;Doctoral Programme Biomedical Sciences, Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;2&lt;/sup&gt;Medical Technology Cluster, Indonesian Medical Education and Research Institute (IMERI), Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;3&lt;/sup&gt;Department of Biochemistry and Biology Molecular, Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;4&lt;/sup&gt;Department of Medical Physiology and Biophysics, Faculty of Medicine, Universitas Indonesia, Jakarta 10430, Indonesia.&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;5&lt;/sup&gt;Neuroscience and Brain Development Cluster, Indonesian Medical Education and Research Institute (IMERI), Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;6&lt;/sup&gt;Department of Medical Chemistry, Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;7&lt;/sup&gt;Bioinformatics Core Facilities Cluster, Indonesian Medical Education and Research Institute (IMERI), Faculty of Medicine, Universitas Indonesia, Jakarta, 10430, Indonesia&lt;/p&gt;

&lt;p class=&quot;rtejustify&quot;&gt;&lt;sup&gt;8&lt;/sup&gt;Department of Community Medicine, Faculty of Medicine, Universitas Indonesia, Jakarta, 10310, Indonesia.&lt;/p&gt;
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