Halogen substituted aurones as potential apoptotic agents: synthesis, anticancer evaluation, molecular docking, ADMET and DFT study.

A series of halogen-substituted aurone derivatives were synthesized and evaluated for an anti-proliferative study against NCI 60 cancer cell line panel and showed that most of the compounds predominantly exhibited promising activity against MCF-7. Compound exhibited promising anticancer activity against the MCF-7 cancer cell line with 84.98% percentage growth inhibition in a single dose assay of 10 μM with an IC value of 8.

Synthesis, biological evaluation and theoretical studies of ()-1-(4-sulfamoyl-phenylethyl)-3-arylidene-5-aryl-1H-pyrrol-2(3H)-ones as human carbonic anhydrase inhibitors.

A series of 20 newly designed ()-1-(4-sulphamoylphenylethyl)-3-arylidene-5-aryl-1H-pyrrol-2(3H)-ones was synthesised and assessed as carbonic anhydrase (CA, EC 4.2.1.

Validation of Hammett's Linear Free Energy Relationship Through an Unconventional Approach.

The present study tries to validate Hammett's linear free energy relationship through an unconventional approach based on the density functional reactivity theory (DFRT). A kinetic energy component [Δ], derived from the DFRT-based comprehensive decomposition analysis of stabilization energy scheme, is used to verify the linear nature of Hammett's log(/) versus σ plot. The study shows that the [Formula: see text] versus σ plot (where -X is the atom or group substituted in place of -H) is linear in nature (with reasonably high correlation coefficient values) for different series of reactions.

Correlation between Equilibrium Constant and Stabilization Energy: A Combined Approach Based on Chemical Thermodynamics, Statistical Thermodynamics, and Density Functional Reactivity Theory.

In the present work, an attempt is made to establish the correlation between equilibrium constant and stabilization energy [Δ] generated from density functional reactivity theory (DFRT). The reactions chosen here are of type A + B ⇌ AB (i.e.

The charge transfer limit of a chemical adduct: the role of perturbation on external potential.

Full profiles of the components (positive and negative) of density functional reactivity theory (DFRT) based stabilization energy with respect to the amount of charge transfer (ΔN) are investigated on three different Diels-Alder pairs and twelve different charge transfer complexes formed by BH-NH and their derivatives. One interesting observation is that the stabilization energy is zero when the charge transfer (ΔN) is either zero (lower limit, L.L.