التفاصيل البيبلوغرافية
| العنوان: |
Electronic structure and D2, 5-HT1A, 5-HT2A and H3 receptor affinities of some multi-target heterocycle piperazine derivatives. A DFT and FQSAR study |
| المؤلفون: |
Juan S. Gómez-Jeria, Matías Pinto-Saldaña |
| المصدر: |
Chemistry Research Journal, 7(6), 52-83, (2022-12-31) |
| بيانات النشر: |
Zenodo |
| سنة النشر: |
2022 |
| المجموعة: |
Zenodo |
| مصطلحات موضوعية: |
Antipsychotics, heterocycle piperazine derivatives, KPG QSAR method, local atomic reactivity indices, haloperidol, clozapine, receptor affinity, D2 receptor, 5-HT1A receptor, 5-HT2A receptor, H3 receptor, schizophrenia |
| الوصف: |
The Klopman-Peradejordi-Gómez (KPG) QSAR method has been employed to find significant relationships between the electronic structure of a group of multi-target heterocycle piperazine derivatives and the D 2 , 5-HT 1A , 5-HT 2A and H 3 receptor affinities. The electronic structure of all molecules was calculated at the B3LYP/6-311g(d,p) level using water as solvent. For each receptor affinity, statistically significant equations were obtained relating the variation of receptor affinity with the variation of the numerical values of a set of specific local atomic reactivity indices. For each case, drug-site receptor interactions were suggested. With this information, the partial 2D pharmacophores were suggested. The information generated here should help experimentalists to design new molecular structures. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
English |
| Relation: |
https://zenodo.org/communities/chemrj; https://doi.org/10.5281/zenodo.11533021; https://doi.org/10.5281/zenodo.11533022; oai:zenodo.org:11533022 |
| DOI: |
10.5281/zenodo.11533022 |
| الاتاحة: |
https://doi.org/10.5281/zenodo.11533022 |
| Rights: |
info:eu-repo/semantics/openAccess ; Creative Commons Attribution 4.0 International ; https://creativecommons.org/licenses/by/4.0/legalcode |
| رقم الانضمام: |
edsbas.2A4BC3C3 |
| قاعدة البيانات: |
BASE |