Version 1
: Received: 25 March 2024 / Approved: 26 March 2024 / Online: 26 March 2024 (11:27:30 CET)
How to cite:
KURMI, R.K.; Srivastava, S.; Shina, R.S. Synthesis, In silico studies, and biological evaluation of newer N, N'-Phthaloyl GABA Aldehyde/ Aniline analogs as Anti-Epileptic. Preprints2024, 2024031561. https://doi.org/10.20944/preprints202403.1561.v1
KURMI, R.K.; Srivastava, S.; Shina, R.S. Synthesis, In silico studies, and biological evaluation of newer N, N'-Phthaloyl GABA Aldehyde/ Aniline analogs as Anti-Epileptic. Preprints 2024, 2024031561. https://doi.org/10.20944/preprints202403.1561.v1
KURMI, R.K.; Srivastava, S.; Shina, R.S. Synthesis, In silico studies, and biological evaluation of newer N, N'-Phthaloyl GABA Aldehyde/ Aniline analogs as Anti-Epileptic. Preprints2024, 2024031561. https://doi.org/10.20944/preprints202403.1561.v1
APA Style
KURMI, R.K., Srivastava, S., & Shina, R.S. (2024). Synthesis, In silico studies, and biological evaluation of newer N, N'-Phthaloyl GABA Aldehyde/ Aniline analogs as Anti-Epileptic. Preprints. https://doi.org/10.20944/preprints202403.1561.v1
Chicago/Turabian Style
KURMI, R.K., Snigdha Srivastava and Reema Sinha Shina. 2024 "Synthesis, In silico studies, and biological evaluation of newer N, N'-Phthaloyl GABA Aldehyde/ Aniline analogs as Anti-Epileptic" Preprints. https://doi.org/10.20944/preprints202403.1561.v1
Abstract
The main inhibitory neurotransmitter in the mammalian brain is 4-aminobutyric acid (GABA). Phthalimide acts as a sodium channel antagonist, one of the finest targets for treating epilepsy is the sodium channel and JNK kinase activity is inhibited to treat epilepsy. a novel compound with multiple targets of action for the treatment of epilepsy also anti-oxidant activity has been designed. The compounds are designed in two series aldehydes and aniline. Docking of all the designed compounds has been done with the suitable protein GABA-AT, sodium channel, JNK protein, and anti-oxidant from protein bank. QSAR was done for constructing many linear regression models. In combination with the developed Docking and QSAR outcomes, ADMET has been performed for the active compounds. The result shows that 11 of the compounds have excellent binding energy in docking with all the receptors and also have good QSAR results and follow the ADMET. The structural understanding of human GABA-AT inhibition was obtained from molecular dynamics simulation studies for compound no. 11 at 5 nanoseconds. Synthesis and pharmacological activity also suggest that the designed compound no.11 be considered the best Novel Compound.
Keywords
Docking, GABA-AT, QSAR, Epilepsy, Molecular Dynamics, synthesis and in vivo
Subject
Chemistry and Materials Science, Medicinal Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
