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Comparative Study of Potassium Salt-Loaded MgAl Hydrotalcites for the Knoevenagel Condensation Reaction.

ABSTRACT: A series of potassium salt-loaded MgAl hydrotalcites were synthesized by wet impregnation of KNO₃, KF, KOH, K₂CO₃, and KHCO₃ salts over calcined MgAl hydrotalcite (Mg-Al = 3:1). The samples were characterized by X-ray diffraction, Fourier transform infrared, thermogravimetry-differential thermal analysis, scanning electron microscopy, and N₂ absorption-desorption techniques to investigate their structural properties. The results showed formation of well-developed hydrotalcite phase and reconstruction of layered structure after impregnation. The prepared hydrotalcites possess mesopores and micropores having pore diameters in the range of 3.3-4.0 nm and Brunauer-Emmett-Teller surface area 90-207 m² g^-1. Base strengths calculated from Hammett indicator method were found increasing after loading salts, where KOH-loaded hydrotalcite showed base strength in the range of 12.7 < H_- < 15, which was found to be the preferred catalyst. Subsequently, KOH loading was increased from 10 to 40% (w/w) and catalytic activity was evaluated for the Knoevenagel condensation reaction at room temperature. Density functional theory calculations show that among all of the oxygen atoms present in the hydrotalcite, the O atom attached to the K atom has the highest basic character. In this study, 10% KOH-loaded hydrotalcite showing 99% conversion and 100% selectivity was selected as the preferred catalyst in terms of base strength, stability, and catalytic efficiency.

SUBMITTER: Devi R

PROVIDER: S-EPMC6644402 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature

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Comparative Study of Potassium Salt-Loaded MgAl Hydrotalcites for the Knoevenagel Condensation Reaction.

Devi Rasna R Begum Pakiza P Bharali Pankaj P Deka Ramesh C RC

ACS omega 20180629 6

A series of potassium salt-loaded MgAl hydrotalcites were synthesized by wet impregnation of KNO3, KF, KOH, K2CO3, and KHCO3 salts over calcined MgAl hydrotalcite (Mg-Al = 3:1). The samples were characterized by X-ray diffraction, Fourier transform infrared, thermogravimetry-differential thermal analysis, scanning electron microscopy, and N2 absorption-desorption techniques to investigate their structural properties. The results showed forma ...[more]

PMID: 31458870

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Project description:A series of arylidenes derivatives was synthesized under ultrasonic methodology via Knoevenagel condensation reaction of cyanoacetohydrazide derivative with the appropriate aldehydes and/or ketone. The anticancer properties of the newly synthesized compounds were tested against four different human cancer cell lines (HEPG-2, MCF-7, HCT-116, and PC-3); compounds 5d and 6 demonstrated the greatest anticancer activity against all cancer cell lines. The MLR technique was used to create the QSAR model using five molecular descriptors (AATS6p, AATS7p, AATS8p, AATS0i, and SpMax4_Bhv). The examination of the constructed QSAR model equations revealed that the selected descriptors influence the tested compound's anti-proliferative activity. The descriptors identified in this work by QSAR models can be utilized to predict the anticancer activity levels of novel arylidenes derivatives. This will allow for significant cost savings in the drug development process and synthesis at pharmaceutical chemistry laboratories. According to the physicochemical properties, the results revealed that all of these compounds comply with Lipinski's Rule of Five, indicating that they may have high permeability across biological membranes and reveal drug-relevant properties. The Swiss Target Prediction webtool was used to assess the probable cellular mechanism for the promising candidate compounds (5d and 6), and the results revealed that adenosine A1 receptor (ADORA1) was a common target for both compounds. ADORA1 is involved in the regulation of cell metabolism and gene transcription. ADORA1 overexpression has been linked to a variety of cancers, including colon cancer, breast cancer, leukemia, and melanoma. The docking study of tested compounds 5d and 6 revealed that their binding scores to ADORA1 are more favorable than those of its co-crystalized ligand (DU172, selective ADORA1 antagonist) and adenosine (ADORA1 endogenous agonist), implying that they may hold great promise as an anti-cancer therapy. Density functional theory (DFT) with a (B3LYP)/6-31G (d,p) basis set was used to calculate the physicochemical parameters of these compounds. The theoretical data from the DFT computation was found to be in good agreement with the experimental values.

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Comparative Study of Potassium Salt-Loaded MgAl Hydrotalcites for the Knoevenagel Condensation Reaction.

Publications

Comparative Study of Potassium Salt-Loaded MgAl Hydrotalcites for the Knoevenagel Condensation Reaction.

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