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<records>

  <record>
    <language>eng</language>
          <publisher>Oriental Scientific Publishing Company</publisher>
        <journalTitle>Biosciences Biotechnology Research Asia</journalTitle>
          <issn>0973-1245</issn>
            <publicationDate>2021-08-30</publicationDate>
    
        <volume>18</volume>
        <issue>2</issue>

 
    <startPage>413</startPage>
    <endPage>421</endPage>

	 
      <doi>10.13005/bbra/2928</doi>
        <publisherRecordId>39251</publisherRecordId>
    <documentType>article</documentType>
    <title language="eng">In-Silico Modelling of 1- 3- [3-(Substituted Phenyl) Prop-2-Enoyl) Phenyl Thiourea Against Anti-Inflammatory Drug Targets</title>

    <authors>
	 


      <author>
       <name>Sounok Sengupta</name>

 
		
	<affiliationId>1</affiliationId>
      </author>
    

	 


      <author>
       <name>Ratul Bhowmik</name>


		
	<affiliationId>2</affiliationId>

      </author>
    

	 


      <author>
       <name>Satarupa Acharjee</name>

		
	<affiliationId>3</affiliationId>
      </author>
    

	 


      <author>
       <name>Suchandra Sen</name>

		
	<affiliationId>1</affiliationId>
      </author>
    


	


	
    </authors>
    
	    <affiliationsList>
	    
		
		<affiliationName affiliationId="1">Department of Pharmacology, NSHM Knowledge Campus, Kolkata-Group of Institutions, Kolkata, West Bengal, India.</affiliationName>
    

		
		<affiliationName affiliationId="2">Department of Pharmaceutical Chemistry, SPER, Jamia Hamdard, New Delhi, India</affiliationName>
    
		
		<affiliationName affiliationId="3">Department of Pharmaceutical Chemistry, NSHM Knowledge Campus, Kolkata-Group of Institutions, Kolkata, West Bengal, India.</affiliationName>
    
		
		
		
	  </affiliationsList>






    <abstract language="eng"><p style="text-align: justify;">The main objective of this present study was to analyze the anti-inflammatory activity of the compound 1- 3- [3-(substituted phenyl) prop-2-enoyl) phenyl thiourea against inflammation receptors Secretory Phospholipase A2 (sPLA2-X), Cyclooxygenase-2 (COX-2), Interleukin-1 Receptor-associated Kinase 4 (IRAK4), Tumor Necrosis Factor (TNF-alpha) and Inducible Nitric Oxide Synthase 4 using various in-silico techniques. The 3D structures of the receptors were retrieved from Protein Data Bank in PDB format. The ligand molecule was sketched in Chemdraw Ultra v 10.0. The proteins and the ligand molecule were then individually prepared for docking using AutoDock Tools. Docking was performed using AutoDock Vina. Swiss-ADME and Pre-ADMET web servers were used for ADME, drug-likeness, and toxicity analysis. The receptor showing the best binding affinity with our ligand molecule was further analyzed via Molecular Dynamics (MD) Simulations using iMODS web server. The docking results revealed that our ligand molecule showed the best binding affinity with receptor sPLA2-X. The ADME analysis results of our ligand molecule were also good. MD Simulations study showed good results with our ligand- sPLA2-X receptor docked complex. This study revealed that our ligand molecule is a significant inhibitor sPLA2-X and can be further used as a potential therapy against inflammatory disorders.</p></abstract>

    <fullTextUrl format="html">https://www.biotech-asia.org/vol18no2/in-silico-modelling-of-1-3-3-substituted-phenyl-prop-2-enoyl-phenyl-thiourea-against-anti-inflammatory-drug-targets/</fullTextUrl>



      <keywords language="eng">
        <keyword>ADME; Chem draw; Inflammation; MD Simulation; Nitric oxide; Phospholipase A2</keyword>
      </keywords>

  </record>
</records>