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Synthesis, characterization, in silico anti-ovarian cancer activity and quantum chemical calculations of 3-β-(2-(6-methoxynaphthalene-2yl)propionoxy)- stigmast-5-en

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Title Synthesis, characterization, in silico anti-ovarian cancer activity and quantum chemical calculations of 3-β-(2-(6-methoxynaphthalene-2yl)propionoxy)- stigmast-5-en
 
Creator Prakash, Rohit
Sethi, Arun
Srivastava, Sanjay
Singh, Ranvijay Pratap
 
Subject β-Sitosterol
Anti-ovarian cancer activity
Molecular docking
NLO
AIM
 
Description 1096-1101
The current research work incorporates the synthesis, spectroscopic analysis, and in silico studies to evaluate anti-ovarian
cancer potential and theoretical studies of 3-β-(2-(6 methoxynaphthalene-2yl)propionoxy)-stigmast-5-en (2). Synthesis of
compound 2 was carried out by conjugating β-sitosterol (1) with Naproxen through highly efficient Steglich esterification.
The structure elucidation of the synthesised compound has been done using 1H NMR, IR and UV as well as mass
spectrometry. Anti-ovarian cancer potential of the compound 2 has been evaluated using its interaction with the ovarian
cancer protein 2UZR (binding energy (ΔG) of –6.0 Kcal/mole) with the help of molecular docking studies. Topological
parameters have been analyzed by "Atom in molecule" AIM theory. High value of first hyper polarizability (βo =6.071 ×
10–30esu) of compound 2 indicates that it can be utilized as an ideal material for NLO applications.
 
Date 2024-11-20T06:03:56Z
2024-11-20T06:03:56Z
2024-11
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64890
https://doi.org/10.56042/ijc.v63i11.10911
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.63(11) [November 2024]