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http://nopr.niscpr.res.in/handle/123456789/15906| Title: | Synthesis, characterisation, docking analysis and biological evaluation of  ,′-bis(p-dimethylaminobenzylidene)- -methylcyclohexanone |
| Authors: | Shalini, S Girija, C R Karunakar, Prashantha Jotani, M M Venugopala, K N Venkatesha, T V |
| Keywords: | Cyclohexanone derivatives;Crystal structure;Antimicrobial activity;Molecular docking analysis;MOPAC calculations |
| Issue Date: | Feb-2013 |
| Publisher: | NISCAIR-CSIR, India |
| Abstract: | ,'-bis(p-Dimethylaminobenzylidene)--methylcyclohexanone (BMABMC) C25H30ON2, has
been synthesised and characterised by elemental analysis, 1H and 13C
NMR, mass spectroscopic techniques and X-ray diffraction (XRD) studies. The
single crystal XRD studies of the title compound reveals the presence of C–H...O intermolecular hydrogen bonding interactions linking inversion-related molecules into a dimer forming a
ring of graph set R22(22). The antibacterial
activitiy of the compound has been screened in
vitro against the organisms. To evaluate the inhibition of HIV-1 integrase activity, molecular
docking was performed and the study reveals a hydrophobic interaction with the
catalytic core residues showing moderate inhibitory activity on HIV-1
integrase. The semi-empirical
quantum chemical calculations were also performed using MOPAC2009 (PM3) for
optimization of the geometry and the chemical activity of molecule. HOMO–LUMO
transition implied an electron density transfer from C–N and C–C bonds at the
edge of the molecule towards C–O and C–C bonds linked to central distorted
cyclohexanone ring. The HOMO–LUMO energy gap of 7.778 eV reflects the
chemical activity of the molecule thereby resulting charge transfer
interaction.
|
| Page(s): | 282-288 |
| ISSN: | 0975-0983(Online); 0376-4699(Print) |
| Appears in Collections: | IJC-B Vol.52B(02) [February 2013] |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| IJCB 52B(2) 282-288.pdf | 216.46 kB | Adobe PDF | View/Open |
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