Design of Potential New Medications Based on the Atypical Antipsychotic Aripiprazole Using Computer-Aided Drug Design
Session Number
Project ID: MEDH 05
Advisor(s)
Dr. John Thurmond; Illinois Mathematics and Science Academy
Discipline
Medical and Health Sciences
Start Date
19-4-2023 9:35 AM
End Date
19-4-2023 9:50 AM
Abstract
Abilify, drug name Aripiprazole, is known to treat a multitude of mental disorders and behavioral impairments such as Bipolar I Disorder, schizophrenia, and irritability associated with autism. Using SeeSAR, a computer-aided drug design program, and the crystal structure of 5-HT2AR in complex with aripiprazole, novel molecules were designed to find stronger binding affinities to the enzyme. More than one hundred molecules have been designed through the manipulation of bond types, specific elements, and charge types. The novel molecules were imported to ADMETlab2.0 for further analysis of ADMET properties (absorption, distribution, metabolism, excretion, and toxicity). Data gathered from ADMETlab2.0 gives further insight into the effectiveness of the newly designed drugs’ physicochemical properties.
Design of Potential New Medications Based on the Atypical Antipsychotic Aripiprazole Using Computer-Aided Drug Design
Abilify, drug name Aripiprazole, is known to treat a multitude of mental disorders and behavioral impairments such as Bipolar I Disorder, schizophrenia, and irritability associated with autism. Using SeeSAR, a computer-aided drug design program, and the crystal structure of 5-HT2AR in complex with aripiprazole, novel molecules were designed to find stronger binding affinities to the enzyme. More than one hundred molecules have been designed through the manipulation of bond types, specific elements, and charge types. The novel molecules were imported to ADMETlab2.0 for further analysis of ADMET properties (absorption, distribution, metabolism, excretion, and toxicity). Data gathered from ADMETlab2.0 gives further insight into the effectiveness of the newly designed drugs’ physicochemical properties.