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<records>

  <record>
    <language>eng</language>
          <publisher>Oriental Scientific Publishing Company</publisher>
        <journalTitle>Biomedical and Pharmacology Journal</journalTitle>
          <issn>0974-6242</issn>
            <publicationDate>2022-03-31</publicationDate>
    
        <volume>15</volume>
        <issue>1</issue>

 
    <startPage>445</startPage>
    <endPage>452</endPage>

	 
      <doi>10.13005/bpj/2384</doi>
        <publisherRecordId>43543</publisherRecordId>
    <documentType>article</documentType>
    <title language="eng">Curcumin Analogues as Promissory Compounds for Inhibition of Β-Secretase, Γ-Secretase and GSK-3β Implicated at Alzheimer Disease: In Silico Study</title>

    <authors>
	 


      <author>
       <name>Neyder Contreras-Puentes</name>

 
		
	<affiliationId>1</affiliationId>
      </author>
    

	 


      <author>
       <name>Daimer Pérez-Orozco</name>


		
	<affiliationId>1</affiliationId>

      </author>
    

	 


      <author>
       <name>Fernando Camacho-Díaz</name>

		
	<affiliationId>1</affiliationId>
      </author>
    

	


	


	
    </authors>
    
	    <affiliationsList>
	    
		
		<affiliationName affiliationId="1">GINUMED, Medicine, Rafael Nuñez University Corporation, Cartagena D.T. y C.</affiliationName>
    

		
		
		
		
		
	  </affiliationsList>






    <abstract language="eng">Aims: Alzheimer's disease is a disorder associated to dementia that widely affects to population. In the molecular study, key enzymes have been associated with the regulation of the amyloid pathway, which have a focus in the discovery of possible inhibitors. Likewise, the absence of specific treatments, has promoted the development of promising molecules from natural sources. Material and Methods: In this study was carried out an <em>in-silico</em> exploration of curcumin analogues against β-secretase, γ-secretase and GSK-3β. A virtual screening of 373 curcumin analogues against enzymes implicated in the pathology was implemented, using molecular docking simulations through Autodock-Vina based on PyRx 0.8. Followed by <em>in-silico</em> prediction of ADMET properties to molecules with higher affinity using SwissADME and GUSAR prediction. Results: It was obtained that the molecules of highest affinity were 92296662, 102584924, 92341226 for β-secretase, γ-secretase and GSK-3β, respectively. These were contrasted with selective inhibitors for enzymatic systems. Additionally, the predictions of the ADMET properties of the analogues showed a variability in terms of metabolism, non-permeation on blood–brain barrier and toxicity values ​​according to reported in the literature. Thus, <em>in-silico</em> prediction indicated curcumin analogues as possible regulatory agents of the enzymatic activity associated to Alzheimer's disease.</abstract>

    <fullTextUrl format="html">https://biomedpharmajournal.org/vol15no1/curcumin-analogues-as-promissory-compounds-for-inhibition-of-%ce%b2-secretase-%ce%b3-secretase-and-gsk-3%ce%b2-implicated-at-alzheimer-disease-in-silico-study/</fullTextUrl>

<keywords language="eng">

      
        <keyword>Analogues</keyword>
      

      
        <keyword> Alzheimer Diseases</keyword>
      

      
        <keyword> Curcumin</keyword>
      

      
        <keyword> Molecular Docking</keyword>
      
</keywords>
  </record>
</records>