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Synthesis and characterization of new niacinamide compounds and computational and experimental investigation of their anticancer and antibacterial activity

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Title Synthesis and characterization of new niacinamide compounds and computational and experimental investigation of their anticancer and antibacterial activity
 
Creator Ertek, Haşim
Sayın, Koray
 
Subject DFT
Synthesis
Niacinamide
Anticancer
Antibacterial
 
Description 716-726
4-Niacinamide compounds have been synthesized and characterized. These compounds have been optimized at B3LYPD3/
6-311++G(d,p) level in water. The electronic properties of these have been investigated by employing contour plot of
frontier molecular orbitals, molecular electrostatic potential map and Fukui plot. Cell viability test have been carried out
against colon, breast and gastric adenocarcinoma. Of the compounds studied, only NIA1 and NIA2 are found to be effective
against stomach cancer. Molecular docking calculations against epidermal growth factor receptor and thymidine kinase have
also been performed by in silico analysis. MM-GBSA analyses have been performed and binding energies between ligand
and receptor have been calculated. Finally, ADME and pharmacophore analyses of the newly synthesized molecules have
been performed. After considering all the results, it is observed that both experimental and computational results of NIA1
and NIA2 are in agreement with each other, with NIA1 showing better results than NIA2.
 
Date 2024-07-19T06:58:21Z
2024-07-19T06:58:21Z
2024-07
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/64257
https://doi.org/10.56042/ijc.v63i7.8354
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJC Vol.63(07) [July 2024]