Quantum mechanical modeling of N4-(2, 5-disubstituted phenyl) semicarbazones: synthesis and anticonvulsant activity of N4-(2, 5-dimethylphenyl/ -2-fluoro-5-methyl phenyl) semicarbazones.

doi:10.2174/1573406410602060617

Paper

Quantum mechanical modeling of N4-(2, 5-disubstituted phenyl) semicarbazones: synthesis and anticonvulsant activity of N4-(2, 5-dimethylphenyl/ -2-fluoro-5-methyl phenyl) semicarbazones.

Published Oct 31, 2006 · M. Shalini, P. Yogeeswari, D. Sriram

Medicinal chemistry (Shariqah (United Arab Emirates))

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3

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Abstract

Two new series of N4-(2, 5-disubstitutedphenyl) semicarbazones were synthesized and evaluated for the anticonvulsant activity in various animal models of seizures. Quantum mechanical modeling was carried out on these compounds to understand the structural features essential for activity. The higher the difference in HOMO and LUMO energy levels the greater was the activity profile. Substitution with fluoro group on the ortho position of the aryl ring was found to decrease the reactivity and hence the activity profile of aryl semicarbazones, which has been justified with the molecular orbital surface analysis of the synthesized compounds.

Non-RCT

Animal Study

Study Snapshot

N4-(2, 5-dimethylphenyl/-2-fluoro-5-methyl phenyl) semicarbazones show anticonvulsant activity, with higher HOMO and LUMO energy levels resulting in greater activity profiles.

PopulationOlder adults (50-71 years)

Sample size24

MethodsObservational

OutcomesBody Mass Index projections

ResultsSocial networks mitigate obesity in older groups.

Quantum mechanical modeling of N4-(2, 5-disubstituted phenyl) semicarbazones: synthesis and anticonvulsant activity of N4-(2, 5-dimethylphenyl/ -2-fluoro-5-methyl phenyl) semicarbazones.

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