Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment
Schizophrenia is a long-term, serious mental health condition that affects how a person thinks, perceives, and behaves. This disorder often results in substantial difficulties in social interactions and work performance. Individuals with schizophrenia might appear disconnected from reality, causing...
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Elsevier
2025-01-01
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| author | Muneeba Mansha Sarfraz Ahmad Zahid Raza |
| author_facet | Muneeba Mansha Sarfraz Ahmad Zahid Raza |
| author_sort | Muneeba Mansha |
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| description | Schizophrenia is a long-term, serious mental health condition that affects how a person thinks, perceives, and behaves. This disorder often results in substantial difficulties in social interactions and work performance. Individuals with schizophrenia might appear disconnected from reality, causing significant distress both for themselves and their Friends. Although symptoms of schizophrenia can vary from person to person, they typically fall into three main categories: cognitive, negative, and psychotic. Creating computational tools to find and develop drugs for schizophrenia has more interest in the past few years. Regardless of the significant developments in drug design, the fundamental approach still uses topological descriptors. Topological indices are used to estimate the bioactivity of chemical compounds in QSAR/QSPR studies. In general, with the use of the quantitative structure-property relationship (QSPR), topological indices are numerical values that are connected to the chemical drug structures and are used to predict their reactivity, stability, and properties. This work focuses on calculating different eccentric indices (EIs), developing a regression model for thirteen anti-schizophrenia drugs, and applying statistical methods to establish a linear regression relationship between QSPR correlating properties and eccentric indices. Statistical analysis shows that p-values less than equals 0.05, f-test value (>2.5), and values of correlation r are greater than 0.7 validate the calculations. The correlation coefficient (r2) is a convenient tool for evaluating the QSPR models' quality. r2>0.7 is essential for a good QSPR model. The p-values show the significance of the results, while the correlation coefficient values show the accuracy of the results. In order to fit regression models for the calculated eccentric index values, eight physicochemical properties of anti-schizophrenia drugs are examined. Drug properties like molar refractivity (cm3), refractive index (cm3), enthalpy (kJ/mol), melting, boiling and flash points (°C), complexity, and molecular weight are all more effectively estimated by the QSPR model. By examining actual and estimated values for the drugs, the results are verified. |
| format | Article |
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| institution | Kabale University |
| issn | 2405-8440 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
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| spelling | doaj-art-0f8e9bdd559d4488a29385897df9e3612025-02-02T05:29:03ZengElsevierHeliyon2405-84402025-01-01112e42222Eccentric indices based QSPR evaluation of drugs for schizophrenia treatmentMuneeba Mansha0Sarfraz Ahmad1Zahid Raza2COMSATS University Islamabad, Lahore Campus, PakistanCOMSATS University Islamabad, Lahore Campus, PakistanDepartment of Mathematics, College of Sciences, University of Sharjah, United Arab Emirates; Corresponding author.Schizophrenia is a long-term, serious mental health condition that affects how a person thinks, perceives, and behaves. This disorder often results in substantial difficulties in social interactions and work performance. Individuals with schizophrenia might appear disconnected from reality, causing significant distress both for themselves and their Friends. Although symptoms of schizophrenia can vary from person to person, they typically fall into three main categories: cognitive, negative, and psychotic. Creating computational tools to find and develop drugs for schizophrenia has more interest in the past few years. Regardless of the significant developments in drug design, the fundamental approach still uses topological descriptors. Topological indices are used to estimate the bioactivity of chemical compounds in QSAR/QSPR studies. In general, with the use of the quantitative structure-property relationship (QSPR), topological indices are numerical values that are connected to the chemical drug structures and are used to predict their reactivity, stability, and properties. This work focuses on calculating different eccentric indices (EIs), developing a regression model for thirteen anti-schizophrenia drugs, and applying statistical methods to establish a linear regression relationship between QSPR correlating properties and eccentric indices. Statistical analysis shows that p-values less than equals 0.05, f-test value (>2.5), and values of correlation r are greater than 0.7 validate the calculations. The correlation coefficient (r2) is a convenient tool for evaluating the QSPR models' quality. r2>0.7 is essential for a good QSPR model. The p-values show the significance of the results, while the correlation coefficient values show the accuracy of the results. In order to fit regression models for the calculated eccentric index values, eight physicochemical properties of anti-schizophrenia drugs are examined. Drug properties like molar refractivity (cm3), refractive index (cm3), enthalpy (kJ/mol), melting, boiling and flash points (°C), complexity, and molecular weight are all more effectively estimated by the QSPR model. By examining actual and estimated values for the drugs, the results are verified.http://www.sciencedirect.com/science/article/pii/S2405844025006024Molecular graphEccentric indicesRegression modelsCorrelation coefficientsQSPR analysisStatistical analysis |
| spellingShingle | Muneeba Mansha Sarfraz Ahmad Zahid Raza Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment Heliyon Molecular graph Eccentric indices Regression models Correlation coefficients QSPR analysis Statistical analysis |
| title | Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment |
| title_full | Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment |
| title_fullStr | Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment |
| title_full_unstemmed | Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment |
| title_short | Eccentric indices based QSPR evaluation of drugs for schizophrenia treatment |
| title_sort | eccentric indices based qspr evaluation of drugs for schizophrenia treatment |
| topic | Molecular graph Eccentric indices Regression models Correlation coefficients QSPR analysis Statistical analysis |
| url | http://www.sciencedirect.com/science/article/pii/S2405844025006024 |
| work_keys_str_mv | AT muneebamansha eccentricindicesbasedqsprevaluationofdrugsforschizophreniatreatment AT sarfrazahmad eccentricindicesbasedqsprevaluationofdrugsforschizophreniatreatment AT zahidraza eccentricindicesbasedqsprevaluationofdrugsforschizophreniatreatment |