3D-QSAR studies of D3R antagonists and 5-HT1AR agonists |
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| Affiliation: | 1. King Fahd Medical Research Center, King Abdulaziz University, Jeddah, Saudi Arabia;2. Faculty of Applied Medical Sciences, King Abdulaziz University, Jeddah, Saudi Arabia;1. The Federal Research Center Institute of Cytology and Genetics, The Siberian Branch of the Russian Academy of Sciences, 630090, Prospekt Lavrentyeva 10, Novosibirsk, Russia;2. CSIR-Institute of Genomics and Integrative Biology, 110025, New Delhi, Mathura Road, India;3. Sir Ganga Ram Hospital, 110060, New Delhi, India |
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| Abstract: | Combination of dopamine D3 antagonism and serotonin 5-HT1A agonism leads to an effective way to atypical antipsychotics. In this work, two predictive 3D-QSAR models were bulit for D3R antagonists and 5-HT1AR agonists, respectively. Based on the steric and electrostatic information of contour maps, four compounds with improved predicted activities were newly designed. In addition, molecular docking and ADMET properties suggested that designed molecules had strong interactions with receptors and low hepatotoxicity. This work sheds light on the design of bifunctional novel antipsychotic drugs for D3R antagonists and 5HT1AR agonists. |
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| Keywords: | 3D-QSAR Antipsychotic drug Molecular docking |
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