Novel asymmetrical azines appending 1,3,4-thiadiazole sulfonamide: synthesis, molecular structure analyses, in silico ADME, and cytotoxic effect

Abstract

Toward finding potential and novel anticancer agents, we designed and prepared novel differently substituted unsymmetrical azine-modified thiadiazole sulfonamide derivatives using the “combi-targeting approach”.

Computational insights into novel benzenesulfonamide-1,3,4-thiadiazole hybrids as a possible VEGFR-2 inhibitor: design, synthesis and anticancer evaluation with molecular dynamics studies

“…At a wavelength of 570 nm, the absorbance of the resulting mixture was measured against the medium as blank for each measurement. 54–56…”

Tailoring of novel morpholine-sulphonamide linked thiazole moieties as dual targeting DHFR/DNA gyrase inhibitors: synthesis, antimicrobial and antibiofilm activities, and DFT with molecular modelling studies

“…Recently, the influence of mathematical molecular orbitals (MOs) and their related descriptors on compound biological properties has been studied, proving their effect on bonding and reactivity. 43,44 MOs (HOMO, LUMO) of the optimized geometries were computed and visualized. Following that, the calculated energies for HOMO and LUMO were utilized to create an assortment of molecular descriptors (Table 1) that can be useful in analyzing the overall stability and reactivity of the molecule.…”

“…Following that, the calculated energies for HOMO and LUMO were utilized to create an assortment of molecular descriptors (Table 1) that can be useful in analyzing the overall stability and reactivity of the molecule. [43][44][45] Fig. 5 depicts the distribution of electron density in HOMOs and LUMOs for the examined compounds, as well as the energy gaps anticipated from the DFT-B3LYP/6-31G(d) calculations.…”

“…A compound with high DE is less polarized, has high kinetic stability, and, of course, has low chemical reactivity. [43][44][45] Furthermore, DE affects the intramolecular charge transfer within the molecule and subsequently affects its biological activity. 43 The DE values (Table 1) of our synthesized compounds (3-7) range from 4.16 to 2.79 eV with a decreasing order: 3 = 5 (4.16) 4 7 4 4b 4 4a 4 6 (2.79).…”

Aggregation-induced emission-active azines for chemosensing applications: a five-year update

“…8 AIEgens display multiple advantages compared to traditional ACQ molecules in their high fluorescence quantum yield in aggregated states and at higher concentrations, significant Stokes shift, and low cytotoxicity. AIE-active azine molecules have paved the way for innovative technologies in diverse areas including chemosensing, 3 organic electronic devices, 9 nanomaterials, 10 electro-optical devices, 11 organic functional materials, 12 battery materials, 13 COFs, 14 imaging studies, 15,16 drug delivery, 17 supramolecular chemistry, 18 light-harvesting systems, 19 etc. Over the years, there have been many milestone developments in the field of AIE-active azine-based chemosensors (Scheme 1).…”