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TY  - JOUR
AU  - Gurisha, Mikidadi S. 
AU  - Kanaka Rao, Pulapa V. 
AU  - Cherupally, Laxmikanth 
PY  - 2024/12/02
Y2  - 2025/08/01
TI  -  Inhibitory Activities of Phytoconstituents from Azadirachta indica and Murraya koenigii as Potential Drugs for Secondary Infection of Atopic Eczema Disease - In silico study 
JF  - Tanzania Journal of Science
JA  - Tanz. J. Sci.
VL  - 50
IS  - 4
SE  - Biological Sciences
DO  - 10.4314/tjs.v50i4.3
UR  - https://tjs.udsm.ac.tz/index.php/tjs/article/view/2192
SP  - 737-754
AB  - &lt;p class=&quot;western&quot; align=&quot;justify&quot;&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;Atopic Eczema (AE) disease is a chronic inflammatory skin condition that is caused by a person’s inability to repair damage to the skin barrier. &lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;Staphylococcus aureus &lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;(SA&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;)&lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt; is a virulent pathogen that plays an important role in the progression of secondary infection in AE patients, thus intensifying the disease&#039;s virulence. In this study, the inhibitory activities of phytoconstituents from &lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;Azadirachta indica&lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt; and &lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;Murraya koenigii&lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt; against the SA (Protein Data Bank ID: 7TIO) using an &lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;in silico&lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt; approach are presented. Site-specific docking analysis was carried out on the virulent pathogen with the docking center at X: 1.65044, Y: 1.7980, Z: 3.1878, for a box of dimension X: 64.2332, Y: 40.2828, Z: 41.8202. The natural compounds were chosen based on their absorption, distribution, metabolism, excretion, and toxicity characteristics, as well as other drug-like characteristics computed in Swiss ADME and pkCSM software. Four compounds, Gedunin (-7.2 kCal/mol), Curryanine (-7.1 kCal/mol), Mahanimbinine (-6.6 kCal/mol) and Mahanine (-6.5 kCal/mol) with good inhibition for the &lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;S. aureus&lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt; pathogen were discovered to exhibit better docking scores compared to Prednisone (-6.1 kcal/mol) (control drug). The studied Phytoconstituents of &lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;A. indica&lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt; and &lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt;&lt;em&gt;M. koennigii&lt;/em&gt;&lt;/span&gt;&lt;/span&gt;&lt;span style=&quot;font-family: Times New Roman, serif;&quot;&gt;&lt;span style=&quot;font-size: small;&quot;&gt; thus can be used as inhibitors of SA pathogen (7TIO) in the fight against AE disease. &lt;/span&gt;&lt;/span&gt;&lt;/p&gt;
ER  -