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- Title
Computational Pharmacophore Modelling of 5-HT2a and D2 Receptor Inhibitors of Schizophrenia.
- Authors
Zainab, Rida; Elahi, Sana; Kaleem, Afshan; Hoessli, Daniel C.; Iqtedar, Mehwish; Abdullah, Roheena; Saleem, Faiza; Khan, Shanza; Ijaz, Anusha; Naz, Shagufta; Shakoori, Abdul R.
- Abstract
Schizophrenia is a chronic neurological disorder in which a person suffers from emotional and intellectual disturbances. First generation antipsychotics for Schizophrenia were replaced with by second generation ones with less side-effects like Parkinsonism and Hyperprolactinemia. A novel, computer-based drug designing technique, has emerged to develop more efficient drugs. One of the computational methods becoming increasingly popular to develop new drugs is relying on Pharmacophores. This method was utilized to develop pharmacophore models of Akt2 inhibitors and β2-Adrenoceptor agonists. A pharmacophore model is proposed, using fourteen second generation and one first generation antipsychotic drugs for Schizophrenia that are effective against both 5-HT2a and D2 receptors. Hydrogen bond acceptors (HBA), aromatic rings (AR ring) and positive ionizable (PI) groups were identified computationally as pharmacophore features by LigandScout. The distance range calculated by Visual Molecular Dynamics (VMD) between AR-HBA, AR-PI and HBA- PI was 3.68 A°-5.74 A°, 5.66 A°-7.64 A° and 3.77 A°-5.38 A°, respectively. This study should help finding specific and more efficient drugs for Schizophrenia in future.
- Subjects
SCHIZOPHRENIA treatment; ANTIPSYCHOTIC agents; DRUG design; ADRENERGIC receptors; HYDROGEN bonding
- Publication
Pakistan Journal of Zoology, 2018, Vol 50, Issue 6, p2331
- ISSN
0030-9923
- Publication type
Article
- DOI
10.17582/journal.pjz/2018.50.6.2331.2342