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A cobalt (II) mononuclear complex was synthesized by two-nitrobenzoic acid and pyrazine-two-carboxamide ligands in the presence of sodium bicarbonate and aqueous solution of cobalt acetate tetrahydrate. The synthesized cobalt(II) complex was characterized by single crystal X-rays diffraction. The coordination geometry of the cobalt complex was octahedral with water molecules occupying the axial sites. A lot of intermolecular interactions were in response to stabilize the supramolecular assembly which were inspected by Hirshfeld surface analysis. Enrichment ratios were calculated to find the pair of atoms having the highest propensity to form crystal packing interactions. Void analysis was conducted to forecast how the crystal would respond to applied stress. Interaction energy calculations were carried out using the B3LYP/6-31G(d,p) electron density model to identify which energy types most significantly contributed to the supramolecular assembly. Moreover, the energy data obtained from DFT calculations showed an average level of stability of the molecule. The moderate HOMO-LUMO energy gap suggested reactivity, while a high electrophilicity index indicates a strong tendency for electron-accepting reactions. A mononuclear cobalt(II) complex is synthesized. The molecules are connected through O-H ⋯ O, N-H ⋯ N, C-H ⋯ π and π ⋯ π interactions. H ⋯ O, H ⋯ H and H ⋯ C contacts are important regarding stabilization of the supramolecular assembly. Dispersion energy played significant role in stabilization of the supramolecular assembly. Void analysis showed that the compound will have good response to an applied stress. Computational study results are consistent with the corresponding ones of single crystal XRD. [ABSTRACT FROM AUTHOR]

The synthesis and characterization of a series of 5-nitro-N-phenyl-3-(phenylamino)-1H-indazole-1-carboxamide 5-NPIC derivatives (5a– 5v) have been reported as anticancer agents in this study. These derivatives were synthesized by reacting 3-chloro-5-nitro-N-phenyl-1H-indazole-1-carboxamide (4) with a variety of aniline derivatives in isopropanol. FT-IR, 1H-NMR, 13C-NMR and mass spectral methods were employed to confirm the structures of analogues (5a– 5v). The anticancer activity evaluation of compounds 5a– 5v revealed that 3-((3-methoxyphenyl) amino)-5-nitro-N-phenyl-1H-indazole-1-carboxamide (5j) exhibited good efficacy. The stability of ligand–protein complexes was systematically evaluated using molecular dynamics simulations (MDS), which demonstrated a consistent and robust binding of the most potent compound within the binding sites of target proteins. The results confirmed the anticancer activity, which was further substantiated by comprehensive molecular docking analyses that revealed complex interactions involving hydrophobic contacts, electrostatic forces and hydrogen bonds. Our results would collectively provide invaluable insights into the intricate molecular structure and dynamics of receptor target sites, thereby establishing a solid foundation for the development of novel and potent anticancer agents with optimistic pharmaceutical implications in near future. [ABSTRACT FROM AUTHOR]

Acid oil produced from the acidulation of soapstock was investigated as a feedstock for producing a glycolipid biosurfactant, manosylerithritol lipid (MEL), by microbial fermentation. Fermentation with the optimized acid oil substrate concentration of 200 g L−1 resulted in 3.89 g L−1 of MEL. To enhance productivity, the titer MEL was produced by a multistage fermentation process with the periodic addition of 20–50 g L−1 substrate after the stationary phase of the culture. The repeated substrate feeding marginally enhanced the MEL titer up to 5.56 g L−1. The MEL from the culture broth was recovered by solvent extraction at different pH levels. Among the solvents tested, ethyl acetate: acetonitrile (9:1) demonstrated a higher partition coefficient value of 3.1 in acidic conditions with 75.6% MEL recovery. The MEL produced by using acid oil as feedstock has significant surface-active properties, measuring 2.8 × 10−6 M in critical micelle concentration with 29.3 mN m−1 surface tension. [ABSTRACT FROM AUTHOR]

A new series of benzenesulfonamide derivatives, namely N-(1-(2-chloropyrimidin-4-yl)-1 H -indazol-5-yl) compounds (4a-i) and N-(1-(2-chloropyrimidin-4-yl)-6-ethoxy-1 H -indazol-5-yl) derivatives (5a-i), were synthesized. This was achieved by reducing 1-(2-halopyrimidin-4-yl)-5-nitro-1 H -indazole (3) with SnCl2, followed by reacting with various aryl sulphonyl chlorides in pyridine. Structural confirmation was carried out through IR, 1H-NMR, 1 3 C-NMR and mass spectral methods. Anticancer activity evaluation of compounds 4a-i and 5a-i revealed that N-(1-(2-chloropyrimidin-4-yl)-6-ethoxy-1H-indazol-5-yl)-2-nitrobenzenesulfonamide (5b) displayed exceptional efficacy. Molecular dynamics simulations were employed to rigorously assess the stability of ligand–protein complexes, highlighting a consistent and robust binding of the most potent compound within the binding sites of target proteins. The results unequivocally affirmed the remarkable anticancer activity, supported by comprehensive molecular docking analyses uncovering intricate interactions involving hydrogen bonds, electrostatic forces and hydrophobic contacts. These findings collectively offer invaluable insights into the complex molecular structure and dynamics of receptor target sites, establishing a robust foundation for the development of novel and potent anticancer agents with promising pharmaceutical implications. Research into newer N-benzenesulfonamide derivatives has identified potent anticancer agents, particularly compounds 5b and 5d, which exhibit exceptional efficacy through hydrogen bonding interactions with critical protein residues. The study combines anticancer activity assays, molecular docking, and molecular dynamics simulations to underscore their therapeutic potential. These findings highlight the promise of these compounds in combating cancer. [ABSTRACT FROM AUTHOR]