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<p>In silico study of CYP450 inhibitor activity of (<em>E</em>)-1-(3-((4-chlorophenyl) diazenyl)-4-hydroxyphenyl)ethanone</p>

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Title Statement <p>In silico study of CYP450 inhibitor activity of (<em>E</em>)-1-(3-((4-chlorophenyl) diazenyl)-4-hydroxyphenyl)ethanone</p>
 
Added Entry - Uncontrolled Name Wazalwar, S S; Department of Applied Chemistry, Rajiv Gandhi College of Engineering, Research & Technology, Chandrapur, Maharastra 442 403, India
Banpurkar, A R; Department of Applied Chemistry, Rajiv Gandhi College of Engineering, Research & Technology, Chandrapur, Maharastra 442 403, India
Perdih, F ; Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 Ljubljana, Slovenia
 
Uncontrolled Index Term Azo dye, Molecular docking, CY450 inhibitor, X-ray diffraction, π∙∙∙π stacking interactions
 
Summary, etc. <p style="text-align: justify;">Molecular docking and <strong>s</strong>ingle crystal study of azo dye (<em>E</em>)-1-(3-((4-chlorophenyl)diazenyl)-4-hydroxyphenyl)ethanone (<strong>3</strong>) is reported here. It has been synthesized by diazotization of 4-chloroaniline followed by coupling with 4-hydroxyacetophenone. Molecule is almost planar with acetyl as well as azo groups only slightly deviating from the plane of C3–C8 phenyl ring as evident by C1–C2–C3–C8 and N2–N1–C7–C6 torsion angles of –3.6(3)° and –3.9(3)°, respectively. Torsion angle N1–N2–C9–C14 between azo group and chlorophenyl ring is somewhat larger being –13.1(3)° leading to torsion angle between phenyl C3–C8 and chlorophenyl C9–C14 ring of 17.26(11)°. Intramolecular O2–H2···N2 hydrogen-bonding is observed here. Pillars along <em>b</em>-axis are formed due to π∙∙∙π stacking interactions of parallel molecules in head-to-head fashion with centroid-to-centroid distance of 3.8829(14) Å and ring slippage of 1.416 Å. Title compound shows good binding affinity towards six enzymes of CYP450 family. Both nitrogens of the azo bond show significant involvement in bonding interactions with proteins in case of all the six enzymes.<strong></strong></p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry (IJC)
2023-02-23 17:43:13
 
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http://op.niscair.res.in/index.php/IJC/article/view/71258
 
Data Source Entry Indian Journal of Chemistry (IJC); ##issue.vol## 62, ##issue.no## 2 (2023): Indian Journal of Chemistry-(IJC)
 
Language Note en