QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors
Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs) area, the linear polarizability, first and s...
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| Format: | Article |
| Language: | English |
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Turkish Chemical Society
2022-08-01
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| Series: | Journal of the Turkish Chemical Society, Section A: Chemistry |
| Subjects: |
| _version_ | 1797915832722915328 |
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| author | Ahmad NAZİB ALİAS Zubainun MOHAMED ZABİDİ |
| author_facet | Ahmad NAZİB ALİAS Zubainun MOHAMED ZABİDİ |
| author_sort | Ahmad NAZİB ALİAS |
| collection | DOAJ |
| description | Quantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs) area, the linear polarizability, first and second order hyperpolarizability for modelling the toxicology of the nitro substituent on the benzene ring. All the molecular descriptors were performed using semi-empirical PM6 approaches. The QSAR model was developed using stepwise multiple linear regression. We found that the stable QSAR modelling of toxicology benzene derivatives used second order hyper-polarizability and COs area, which satisfied the statistical measures. The second order hyperpolarizability shows the best QSAR model. We also discovered that the nitrobenzene derivative’s substitutional functional group has a significant effect on the quantum molecular descriptors, which reflect the QSAR model. |
| first_indexed | 2024-04-10T12:48:50Z |
| format | Article |
| id | doaj.art-d1e04f3605be4d829bfa6a695263c529 |
| institution | Directory Open Access Journal |
| issn | 2149-0120 |
| language | English |
| last_indexed | 2024-04-10T12:48:50Z |
| publishDate | 2022-08-01 |
| publisher | Turkish Chemical Society |
| record_format | Article |
| series | Journal of the Turkish Chemical Society, Section A: Chemistry |
| spelling | doaj.art-d1e04f3605be4d829bfa6a695263c5292023-02-15T16:13:56ZengTurkish Chemical SocietyJournal of the Turkish Chemical Society, Section A: Chemistry2149-01202022-08-019395396810.18596/jotcsa.1083840QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular DescriptorsAhmad NAZİB ALİAS0https://orcid.org/0000-0001-9263-8092 Zubainun MOHAMED ZABİDİ1https://orcid.org/0000-0001-5927-7037Faculty of Applied Sciences, Universiti Teknologi MARA Perak Branch Tapah Campus, 35400 Tapah Road MalaysiaFaculty of Applied Sciences, Universiti Teknologi MARA Perak Branch Tapah Campus, 35400 Tapah Road MalaysiaQuantitative structure-activity relationship (QSAR) models were useful in understanding how chemical structure relates to the toxicology of chemicals. In the present study, we report quantum molecular descriptors using conductor like screening model (COs) area, the linear polarizability, first and second order hyperpolarizability for modelling the toxicology of the nitro substituent on the benzene ring. All the molecular descriptors were performed using semi-empirical PM6 approaches. The QSAR model was developed using stepwise multiple linear regression. We found that the stable QSAR modelling of toxicology benzene derivatives used second order hyper-polarizability and COs area, which satisfied the statistical measures. The second order hyperpolarizability shows the best QSAR model. We also discovered that the nitrobenzene derivative’s substitutional functional group has a significant effect on the quantum molecular descriptors, which reflect the QSAR model.nitrobenzenetoxicityqsarquantum molecular descriptorshigh order hyperpolarizabilitycos area |
| spellingShingle | Ahmad NAZİB ALİAS Zubainun MOHAMED ZABİDİ QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors Journal of the Turkish Chemical Society, Section A: Chemistry nitrobenzene toxicity qsar quantum molecular descriptors high order hyperpolarizability cos area |
| title | QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors |
| title_full | QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors |
| title_fullStr | QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors |
| title_full_unstemmed | QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors |
| title_short | QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors |
| title_sort | qsar studies on nitrobenzene derivatives using hyperpolarizability and conductor like screening model as molecular descriptors |
| topic | nitrobenzene toxicity qsar quantum molecular descriptors high order hyperpolarizability cos area |
| work_keys_str_mv | AT ahmadnazibalias qsarstudiesonnitrobenzenederivativesusinghyperpolarizabilityandconductorlikescreeningmodelasmoleculardescriptors AT zubainunmohamedzabidi qsarstudiesonnitrobenzenederivativesusinghyperpolarizabilityandconductorlikescreeningmodelasmoleculardescriptors |