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Computational Pharmacophore Modelling of 5-HT2a and D2 Receptor Inhibitors of Schizophrenia

Computational Pharmacophore Modelling of 5-HT2a and D2 Receptor Inhibitors of Schizophrenia

Rida Zainab1, Sana Elahi1, Afshan Kaleem2,*, Daniel C. Hoessli3, Mehwish Iqtedar2, Roheena Abdullah2, Faiza Saleem2, Shanza Khan1, Anusha Ijaz1, Shagufta Naz2 and Abdul R. Shakoori4,5,*

1Department of Biotechnology, Kinnaird College for Women, Lahore
2 Department of Biotechnology, Lahore College for Women University, Lahore
3 Dr. Panjwani Center for Molecular Medicine and Drug Research, International Center for Chemical and Biological Sciences, University of Karachi, Karachi
4School of Biological Sciences, University of the Punjab, Quaid-e-Azam Campus Lahore
5Department of Biochemistry, Faculty of Life Sciences, University of Central Punjab, Lahore

*      Corresponding authors:;



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.

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Pakistan Journal of Zoology


Pakistan J. Zool., Vol. 56, Iss. 3, pp. 1001-1500


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