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<p>Analogues designing for dephosphorylation of acetylcholinesterase enzyme</p><p> </p>

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Title Statement <p>Analogues designing for dephosphorylation of acetylcholinesterase enzyme</p><p> </p>
 
Added Entry - Uncontrolled Name Darmwal, Nidhi ; Department of Pharmaceutical Sciences, Kumaun University, Bhimtal, Nainital 263 139, India
Singh, B K; Department of Pharmaceutical Sciences, Kumaun University, Bhimtal, Nainital 263 139, India
Choudhary, Bhanwar S; Central University of Rajasthan, Bandar Sindri, Ajmer 305 817, India
Sankar, Brajesh ; SBS University, Balawala, Dehradun 248 161, India
Shanti, Nithya ; SBS University, Balawala, Dehradun 248 161, India
 
Uncontrolled Index Term Ligand based drug design, structure based drug design, LOPAC database, virtual screening, docking, analogue designing, pharmacokinetic parameters
 
Summary, etc. <p>Organophosphate (OP) causes phosphorylation of acetylcholinesterase enzyme which leads to accumulation of acetylcholine. This phosphorylation generally occurs due to exposure of nerve agents and intake of pesticides, <em>etc</em>. Various standard drugs specifically oxime derivatives (HI-6, Obidoxime, 2-PAM, <em>etc</em>.) are used as AChE enzyme reactivation agents. These standard drugs show least penetration to CNS. Taking them into consideration with the help of structure and ligand based screened compounds, various small molecules analogues targeting CNS have been designed. These analogues pass all the pharmacokinetic parameters structurally and have also shown better results than that of standards. Among various charged and uncharged analogues, <strong>4g</strong>, <strong>4h</strong> and <strong>4j</strong> have attained docking scores –13.11, –12.84 and –12.75Kcal/mol respectively which is better than that of the standard (HI-6) –12.13kcal/mol.</p><p> </p> <p><strong> </strong></p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section B (IJC-B)
2021-07-29 15:26:04
 
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http://op.niscair.res.in/index.php/IJCB/article/view/28544
 
Data Source Entry Indian Journal of Chemistry -Section B (IJC-B); ##issue.vol## 60, ##issue.no## 6 (2021): Indian Journal of Chemistry- Section-B, (IJCB)
 
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Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCB/article/download/28544/465495121
 
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