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image of Photochemical Synthesis of Novel Anthropinacol: Integrated DFT with ADME-Toxicological Investigations

Abstract

In the era of renewable energy, to avoid conventional energy sources, the present work was planned and executed. This report contains a novel approach for the synthesis of anthropinacol derivative using sunlight. Isopropyl alcohol emerged as an optimized solvent (green solvent / class-3 according to IQ3AC guidelines) because it has generated high yield (84.5%) of the product along with higher atom economy (88.5%) under milder reaction conditions such as (i) inert atmosphere free, (ii) room temperature, (iii) atmospheric pressure, and (iv) metal free. DFT studies of the product show that the energy gap between HOMO and LUMO in the product (5.56 eV) is higher than reactant (4.86 eV), which suggests higher stability of the product. Further ADME and Toxicological studies reveal that the compounds have impressive bioavailability properties, potential for BBB-penetration, skin permeability, and enzyme inhibitory properties.

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2025-10-30
2025-12-10

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/content/journals/loc/10.2174/0115701786417180251007191123
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Photochemical Synthesis of Novel Anthropinacol: Integrated DFT with ADME-Toxicological Investigations
Bentham Science Publishers ; https://doi.org/10.2174/0115701786417180251007191123
/content/journals/loc/10.2174/0115701786417180251007191123
/content/journals/loc/10.2174/0115701786417180251007191123
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  • Article Type:     Research Article
Keywords: Green Synthesis ; Toxicological studies ; ADME ; Anthrone ; anthropinacol derivative ; BBB-penetration ; DFT studies ; Sunlight

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