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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]

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