A Comprehensive Theoretical Study of Anti-Epileptic Drug Design: DFT, TD-DFT, and Molecular Docking Approach
EP5 exhibited the enhanced performance due to the presence of the electron withdrawing group in the acceptor region, extended conjugation, and better charge transference could be the best drug efficiency. During molecular docking, the robust interactions in EP5 with the antiepileptic proteins (4EY7 and 7SK2) showed an excellent structural template among the designed drugs. Among them, EP5 has better structural properties as an antiepileptic drug for future drug discovery.
Authors
- Abd Rahaman Yasmin (ORCID: https://orcid.org/0000-0002-5217-565X)
- Sibte Hassan
- Farhan Siddique (ORCID: https://orcid.org/0000-0003-4358-5259)
- Muhammad Nadeem Akhtar (ORCID: https://orcid.org/0000-0003-3301-2174)
- Seema Zareen
- Mehvish Bibi
- Saira Khan (ORCID: https://orcid.org/0009-0007-2483-9432)
Institutions
- Universiti Malaysia Pahang Al-Sultan Abdullah (MY)
- Bahauddin Zakariya University (PK)
- Ghazi University (PK)
Publication Details
- Journal
- Central Nervous System Agents in Medicinal Chemistry
- Published
- 2025-08-12
- DOI
- https://doi.org/10.2174/0118715249350047250725120152
- Primary Topic
- Molecular Junctions and Nanostructures
- Type
- article
- Field-Weighted Citation Impact
- 0.00