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Relevant academic research and scientific papers

Synthesis, Crystal Structure, Biological Evaluation, DFT Calculations and Third Order Nonlinear Optical Studies of Pyrazolines

Novel pyrazoline derivatives were synthesized and characterized by FTIR, NMR, UV-visible, and mass spectral studies. All the synthesized compounds 6a-f were screened for anticancer activity against MCF-7 and HCT 116 cell lines via SRB assay. Among the synthesized pyrazolines 6b and 6f showed appreciable anticancer activity. The molecular docking study was done with two proteins (PDB No: 1M17 and 5ZTO) to study the binding interactions of the compounds with proteins. ADME study showed that the compounds exhibited drug-likeness properties, following Lipinski's rule of five. The molecular structure of compound 6b was studied using the single-crystal X-ray diffraction method. The structural, absorption and first static hyperpolarizability properties of the compound 6b were studied using density functional theory (DFT) calculations. The experimental data and calculated FTIR and UV-visible spectral data are in good agreement. The third order nonlinear optical properties were studied using open and closed aperture z-scan techniques. The compound 6b showed nonlinear absorption(β) of 1.94×10?11m/W at intensity (I0) is 4.49GW/cm2. Third order nonlinear susceptibility is of the order of 10?12 esu and this indicates the molecule has the potential to be used in nonlinear optical device applications.

Structure-activity relationship with pyrazoline-based aromatic sulfamates as carbonic anhydrase isoforms I, II, IX and XII inhibitors: Synthesis and biological evaluation

Four new series of aromatic sulfamates were synthesized and investigated for the inhibition of four human (h) isoforms of zinc enzyme carbonic anhydrase (CA, EC 4.2.1.1), hCA I, II, IX, and XII. The reported derivatives, obtained by a sulfamoylation reaction of the corresponding phenolic precursors, bear 3,5-diarylpyrazoline moieties as spacers between the benzenesulfamate fragment which binds the zinc ion from the active site, and the tail of the inhibitor. Pyrazolines are biologically privileged scaffolds, endowed with versatile biological activity, such as an anti-proliferative action. The derivatives were tested for the inhibition of the cytosolic, hCA I and II (off target isoforms) and the trans-membrane, tumor-associated hCA IX and XII enzymes (anticancer drug targets). Generally, hCA I was not effectively inhibited, whereas many low nanomolar inhibitors were evidenced against hCA II (KIs in the range of 0.42–90.1 nM), IX (KIs in the range of 0.72–63.6 nM), and XII (KIs in the range of 0.88–85.2 nM). The best substitution fragments at the pyrazoline ring included for CA II a 4-sulfamic group on the 3-aryl and halogens on the 5-aryl or a methoxy group on the 3-aryl and a 4-sulfamate group on the 5-aryl; for CA IX and CA XII they included the sulfamic group on the 3- or 4-position of the 5-aryl and an electronwithdrawing group on the 4-postion of the 3-aryl ring.

Synthesis of novel α-pyranochalcones and pyrazoline derivatives as Plasmodium falciparum growth inhibitors

Both the lack of a credible malaria vaccine and the emergence and spread of parasites resistant to most of the clinically used antimalarial drugs and drug combination have aroused an imperative need to develop new drugs against malaria. In present work, α