2018
DOI: 10.1002/slct.201702240
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Abstract: A simple and efficient methodology has been designed to synthesize a series of versatile and novel coumarin based scaffolds displaying several alkyl, halogen, and alkoxy groups from 4‐Bromomethylcoumarins and pre‐functionalized phenol. The title compounds have been evaluated for their in‐vitroanti‐microbial and anti‐inflammatory activity. Physiological properties like lipophilicity and IC50 value have also been calculated. To support the in vitro results, computational experiments were carried out to analyze p… Show more

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Cited by 2 publications
(2 citation statements)
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References 38 publications
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“…For modeling and optimizing the chemicals in the studied set, we utilized the program Sybyl X‐2.0. The geometry of the compounds has been optimized using the field of Tripos forces in 1000 iterations [9] . Using the Gasteiger‐Hückel concept, partial atomic loads have been computed with converge to 0.01 kcal/mol Å energy value [10] .…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…For modeling and optimizing the chemicals in the studied set, we utilized the program Sybyl X‐2.0. The geometry of the compounds has been optimized using the field of Tripos forces in 1000 iterations [9] . Using the Gasteiger‐Hückel concept, partial atomic loads have been computed with converge to 0.01 kcal/mol Å energy value [10] .…”
Section: Resultsmentioning
confidence: 99%
“…The geometry of the compounds has been optimized using the field of Tripos forces in 1000 iterations. [9] Using the Gasteiger-Hückel concept, partial atomic loads have been computed with converge to 0.01 kcal/mol Å energy value. [10] As a result, the 7j compound, which is the most active in the compound set, is selected as a model.…”
Section: Alignment Proceduresmentioning
confidence: 99%