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Various thermodynamic parameters of the binary mixtures of [diisopropylamine (DIIPA) + 2-methyl-1-propanol, + 2-propanol, and + 1-butanol] have been measured over the entire composition range and at a temperature range of (293.15 to 313.15) K. Here, the Redlich-Kister type polynomial equation is used to derive the coefficients and standard deviations. The negative value obtained for excess molar volume (VmE) and excess molar isentropic compressibility (KS,mE) shows the presence of strong molecular interactions. The calculated apparent molar volume, Vφ,1, and apparent molar compressibility, Kφ,1, predicts volume contraction of the solution with the addition of alcohol in DIIPA. The obtained excess molar volume (VmE) has then been correlated by using the Prigogine-Flory-Patterson (PFP) theory. [ABSTRACT FROM AUTHOR]

Densities, ρ, and speeds of sound, u, have been measured for the binary liquid mixtures of ethylenediamine, (NH2CH2CH2NH2), with 2-methyl-1-propanol, (C4H10O), 2-propanol, (C3H8O), and 1-butanol, (C4H10O), at (293.15, 298.15, 303.15, 308.15, and 313.15) K and viscosities at (298.15, 303.15, and 308.15) K and a pressure of 0.1 MPa as a function of composition. Furthermore, using the experimental results excess molar volumes, VmE, isentropic compressibilities, κS, deviation in isentropic compressibilities, ΔκS, deviation in speeds of sound, Δu, and viscosity deviations, Δη, have been calculated. The values of VmE, ΔκS, Δu, and Δη were fitted to the Redlich–Kister polynomial equation and have been used to discuss the presence of significant interactions between amine and alcohol molecules. The viscosity data have been further used and analyzed in terms of some semiempirical equations. [ABSTRACT FROM AUTHOR]

Organic transformations mediated by visible light have gained popularity in recent years as they are green, renewable, inexpensive, and clean and yield excellent products. The present study describes cyclo-condensation of 2-methylthiazole-4-carbothioamide with differently substituted α-bromo-1,3-diketones achieved by utilizing a white light-emitting diode (LED) (9W) to accomplish the regioselective synthesis of novel 5-aroyl/hetaroyl-2',4-dimethyl-2,4'-bithiazole derivatives as DNA/bovine serum albumin (BSA)-targeting agents. The structure characterization of the exact regioisomer was achieved unequivocally by heteronuclear two-dimensional nuclear magnetic resonance (2D-NMR) spectroscopy [ 1 H- 13 C] HMBC; [ 1 H- 13 C] HMQC; and [ 1 H- 15 N] HMBC. In silico toxicity studies indicated that the synthesized compounds exhibit low toxicity risks and adhere to the rules of oral bioavailability without any exception. Computational molecular modeling of the bithiazole derivatives with the dodecamer sequence of the DNA duplex and BSA identified 5-(4-chlorobenzoyl)-2',4-dimethyl-2,4'-bithiazole 7g as the most suitable derivative that can interact effectively with these biomolecules. Furthermore, theoretical results concurred with the ex vivo binding mode of the 7g with calf thymus DNA (ct-DNA) and BSA through a variety of spectroscopic techniques, viz., ultraviolet-visible (UV-visible), circular dichroism (CD), steady-state fluorescence, and competitive displacement assay, along with viscosity measurements.

Fused heterocyclic systems containing a bridgehead nitrogen atom have emerged as imperative pharmacophores in the design and development of new drugs. Among these heterocyclic moieties, the imidazothiazole scaffold has long been used in medicinal chemistry for the treatment of various diseases. In this study, we have established a simplistic and environmentally safe regioselective protocol for the synthesis of 5,6-dihydroimidazo[2,1- b ]thiazole derivatives from easily available reactants. The reaction proceeds through in situ formation of the α-bromodiketones ensuing trap with imidazolidine-2-thione to provide these versatile bicyclic heterocycles in excellent yields. The synthesized compounds were screened through the molecular docking approach for the most stable complex formation with bovine serum albumin (BSA) and calf thymus deoxyribonucleic acid (ctDNA). The selected compound was further studied using ex vivo binding studies, which revealed moderate interactions with BSA and ctDNA. The binding studies were performed using biophysical approaches including UV-visible spectroscopy, steady-state fluorescence, circular dichroism (CD), and viscosity parameters.