Structural, vibrational spectroscopy, molecular docking, DFT studies and antibacterial activity of (E)-N1-(3-chlorobenzylidene)benzene-1,4-diamine.

In this work, (E)-N1-(3-chlorobenzylidene)benzene-1,4-diamine (CBD) compound was synthesized with good yield. The spectral studies were recorded by FT-IR, FT-Raman, NMR and UV-Vis to determine structural parameters. The geometrical parameters were optimized using DFT calculations at 6-311++G(d,p) basis set. The calculated structural parameters of the molecule were in line with the experimental data. The molecular orbitals of the compound were investigated through highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) analysis. The hyper conjugative interaction energy E(2) along with donor, acceptor electron densities (EDs) were determined by natural bond orbital (NBO) analysis. The molecular electrostatic potential (MEP), mulliken atomic charges, non-linear optical (NLO) properties and potential energy surface (PES) scan were also calculated. The 1H and 13C NMR chemical shifts calculated using Gauge invariant atomic orbital (GIAO) method were compared with the experimental NMR chemical shifts. Thermogravimetry (TG) and Differential Scanning Calorimetry (DSC) were carried out to characterise the thermal behaviour and stability of CBD molecule. In addition, PreADMET tool was also used to estimate ADME and Toxicity of CBD compound. The compound screened against four pathogens two gram positive and two gram negative had shown good anti-bacterial behaviour. The molecular docking studies executed against anti-bacterial target topoisomerase DNA gyrase enzyme (2XCT) emphasized good binding behaviour over the standard drug.Communicated by Ramaswamy H. Sarma.

Phytochemistry, biological activities, industrial and traditional uses of fig (Ficus carica): A review.

This review describes the traditional and industrial use of fig (Ficus carica) in medicine as remedies for health problems and its biological activities. It describes various ways of traditional use to treat various ailments like, inflammation, gastric problems and cancer. Phytochemical studies on fruits and leaves of fig plant have explored that they are rich in phenolics, organic acids and volatile compounds. Owing to rich and diversified presence of biologically active compounds, they possess various biological activities such as antioxidant, anti-inflammatory, antibacterial, anticancer, hepatoprotective, antidiabetic, antifungal, antiviral, antimutagenic, antipyretic, antituberculosis, anti-angiogenic, antiparisitic, hematostatis, anticonstipation and antiwarts activities.