Cordia dichotoma Forst. (F. Boraginaceae) has been traditionally used for the management of a variety of human ailments. In our earlier work, the antidiabetic activity of methanolic bark extract of ...C. dichotoma (MECD) has been reported. In this paper, two flavonoid molecules were isolated (by column chromatography) and identified (by IR, NMR and mass spectroscopy/spectrometry) from the MECD with an aim to investigate their antidiabetic effectiveness. Molecular docking and ADMET studies were carried out using AutoDock Vina software and Swiss ADME online tool, respectively. The isolated flavonoids were identified as 3,5,7,3′,4′-tetrahydroxy-4-methoxyflavone-3-O-l-rhamnopyranoside and 5,7,3′-trihydroxy-4-methoxyflavone-7-O-l-rhamnopyranoside (quercitrin). Docking and ADMET studies revealed the promising binding affinity of flavonoid molecules for human lysosomal α-glucosidase and human pancreatic α-amylase with acceptable ADMET properties. Based on computational studies, our study reports the antidiabetic potential of the isolated flavonoids with predictive pharmacokinetics profile.
The structure verification of 5′-oxospiro-(fluorene-9,4′-imidazolidine)-2′-thione by NMR is reported. Toward this aim, 2D NMR techniques including 1H-1H COSY, HMQC, and HMBC experiments were used to ...assist with the assignment of the 1H and 13C chemical shifts for the corresponding structure. The mutual interpretation of the 1D and 2D NMR spectra ensured a complete and accurate 1H and 13C NMR data assignment for 5′-oxospiro-(fluorene-9,4′-imidazolidine)-2′-thione.
In this study, we report the synthesis of 3-((2-(4-chloro-5-ethoxy-2-nitrophenoxy)acetamido)methyl)phenyl-dimethylcarbamate, designed on the basis of the structures of the commercial ...acetylcholinesterase inhibitor drug rivastigmine and a substituted aryloxyacetic acid, aiming at a multi-target approach to the therapy of Alzheimer’s disease. The hybrid was obtained thanks to a synthesized intermediate by-product. The compound was fully characterized by using 1H and 13C NMR, FT-IR and HRMS.
X-ray crystallography has been used to characterize the title compound for the first time; 1H NMR, 13C NMR and IR spectroscopic data have also been updated from earlier reports. We also report the ...melting point of the title compound.
The bidentate ligand, 1,4-bis(diphenlyphosphoryl)butane (dppbO2), was used to prepare a 1D polymeric Pr(III) complex which was characterised by single-crystal X-ray diffraction.
The hydrovinylation of nopadiene gave a single 1,4-addition product (1) as an oil. A 3- step transformation of 3 gave 2,4-dinitrophenylhydrazone 6 as a crystalline compound. X-ray diffraction ...analysis of 6 confirmed the stereochemical assignments about the exocyclic olefin as well as at stereocenter C(3).
With the aim of producing new heterocycle molecules, the previously reported 2-(aminomethyl)-2-(4-chlorophenyl)-2,3-dihydroquinazolin-4(1H)-one was converted efficiently by reacting with ...N,N′-dithiocarbonyldiimidazole (DTCI) to produce the substituted imidazolidine-2-thione moiety inserted in a three-fused-ring scaffold of the title compound. The molecular composition was confirmed by a high-resolution MS experiment, and its structure was elucidated by 1H, 13CNMR, and IR analyses. The thioacetamide form of the product was supported by density functional theory (DFT)–NMR analysis where 13C chemical shifts of the thioacetamide form and of its iminothiol tautomer were calculated in chloroform at the BP86/Jgauss-TZP2 level of theory. The very strong linear correlation between 13C chemical shifts from experimental findings and by calculation for the NHC=S form confirmed the structure.
Indazoles are a very important group of nitrogen-containing heterocycles with a wide range of biological and medicinal applications. These properties make them highly attractive for drug development, ...particularly when combined with sulfonamides to enhance their medicinal potential. In this work, we synthesized an indazole-based sulfonamide, namely the 1-((2-chloro-5-methoxyphenyl)sulfonyl)-5-nitro-1H-indazole (3). The reduction of the nitro group of 5-nitroindazole (1) to its corresponding amine was also performed to yield compound (4). Both compounds’ structures were elucidated using various spectroscopic techniques such as 1H NMR, 13C NMR, infrared (IR), and high-resolution mass spectrometry (HRMS). Our molecular docking studies suggest that compounds (3) and (4) have a strong affinity for MAPK1, indicating their potential as cancer treatments.
Indole derivatives are key components of natural products and possess a wide range of biological and pharmaceutical applications. Here, we present the synthesis of a new indole derivative, namely ...2-(1-ethyl-5-nitro-1H-indole-7-carbonyl)butyl 4-methylbenzenesulfonate. The structural elucidation of this compound was accomplished through comprehensive spectroscopic analysis, including Fourier-transform infrared spectroscopy (FTIR), nuclear magnetic resonance (NMR), and high-resolution mass spectrometry (HRMS). Our molecular docking study revealed that this compound exhibits strong affinity towards tyrosinase, making it a promising candidate as an antioxidant agent.
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