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Synthesis, characterisation, in silico molecular docking and DFT studies of 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one

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Title Synthesis, characterisation, in silico molecular docking and DFT studies of 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one
 
Creator Stuart, J Gershom
Jebaraj, J Winfred
 
Subject 2,6-Bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one
DFT
NBO
NCI
FT-IR
 
Description 1061-1080
The target molecule 2,6-bis(4-hydroxy-3-methoxyphenyl)-3,5-dimethylpiperidin-4-one (BHMD) has best binding energy of
–7.5 kcal/mol with 5YOK protein of HIV-1 protease. The theoretical studies of the target molecule have been carried out using
Gaussian 16W software and viewed by Gaussview 06 software. Bond length, bond angle and dihedral angle of optimized
geometry have been performed by DFT method with B3LYP/6-311G (d,p) basis set. The charge transfer and electronic
properties of the target molecule have been explained on the basis of highest occupied molecular orbital and lowest unoccupied
molecular orbital and its energy values have been used for calculating the global chemical reactivity parameters. In addition to
that, molecular electrostatic potential and Mulliken population analysis have been calculated and discussed for predicting the
reactive site. NBO analysis has been used to study the charge delocalization and stability of the molecule. NCI and shaded
surface map with projection effect of electron localization function have also been studied by Multiwfn 3.8 software.
 
Date 2023-10-17T10:53:54Z
2023-10-17T10:53:54Z
2023-10
 
Type Article
 
Identifier 2583-1321 (Online); 0019-5103 (Print)
http://nopr.niscpr.res.in/handle/123456789/62776
https://doi.org/10.56042/ijc.v62i10.6186
 
Language en
 
Publisher NIScPR-CSIR, India
 
Source IJC Vol.62(10) [October 2023]