QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDES
An insilico study was carried out on a series of thirty five (35) sulfonyl-containing compounds for their antifungal activities against Botrytis Cinerea fungi by the employment of Quantitative Structure-Activity Relationship (QSAR) techniques. Spartan 14 software was used to generate the molecular s...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Viçosa (UFV)
2019-06-01
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| Series: | The Journal of Engineering and Exact Sciences |
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| Online Access: | https://periodicos.ufv.br/jcec/article/view/8348 |
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| author | Yusuf Isyaku Adamu Uzairu Sani Uba |
| author_facet | Yusuf Isyaku Adamu Uzairu Sani Uba |
| author_sort | Yusuf Isyaku |
| collection | DOAJ |
| description | An insilico study was carried out on a series of thirty five (35) sulfonyl-containing compounds for their antifungal activities against Botrytis Cinerea fungi by the employment of Quantitative Structure-Activity Relationship (QSAR) techniques. Spartan 14 software was used to generate the molecular structure of the dataset which were then optimized using Density Function Techniques (DFT/B3LYP/6-31G*) quantum method found available in the software. PaDEL-Descriptor software was used to calculate the molecular descriptors. The calculated descriptors were then subjected to data-Pretreatment and later divided into training and test sets. The training set was used to generate the model while the test set was to validate the built model. The model was developed using Genetic Function Algorithm (GFA). Out of the four models developed, model 1 was selected as the optimum model with good statistical parameters; R2 = 0.954, R2adj =0.941, cross validation R2/ Q2cv = 0.888 and R2pred = 0.839. The model proposed was found to be stable, robust and showed a good internal and external validation. Other statistical analysis such as mean effect, variance inflation factor (VIF), Williams plot among others were also carried out for the applicability domain of the model. |
| format | Article |
| id | doaj-art-7d2293b509cc4ec79211ae6435226135 |
| institution | Kabale University |
| issn | 2527-1075 |
| language | English |
| publishDate | 2019-06-01 |
| publisher | Universidade Federal de Viçosa (UFV) |
| record_format | Article |
| series | The Journal of Engineering and Exact Sciences |
| spelling | doaj-art-7d2293b509cc4ec79211ae64352261352025-02-02T19:58:45ZengUniversidade Federal de Viçosa (UFV)The Journal of Engineering and Exact Sciences2527-10752019-06-015310.18540/jcecvl5iss3pp0283-0290QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDESYusuf Isyaku0Adamu UzairuSani UbaAhmadu Bello University, ZariaAn insilico study was carried out on a series of thirty five (35) sulfonyl-containing compounds for their antifungal activities against Botrytis Cinerea fungi by the employment of Quantitative Structure-Activity Relationship (QSAR) techniques. Spartan 14 software was used to generate the molecular structure of the dataset which were then optimized using Density Function Techniques (DFT/B3LYP/6-31G*) quantum method found available in the software. PaDEL-Descriptor software was used to calculate the molecular descriptors. The calculated descriptors were then subjected to data-Pretreatment and later divided into training and test sets. The training set was used to generate the model while the test set was to validate the built model. The model was developed using Genetic Function Algorithm (GFA). Out of the four models developed, model 1 was selected as the optimum model with good statistical parameters; R2 = 0.954, R2adj =0.941, cross validation R2/ Q2cv = 0.888 and R2pred = 0.839. The model proposed was found to be stable, robust and showed a good internal and external validation. Other statistical analysis such as mean effect, variance inflation factor (VIF), Williams plot among others were also carried out for the applicability domain of the model.https://periodicos.ufv.br/jcec/article/view/8348QSAR 2-substituted Sulfonamides Fungicides |
| spellingShingle | Yusuf Isyaku Adamu Uzairu Sani Uba QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDES The Journal of Engineering and Exact Sciences QSAR 2-substituted Sulfonamides Fungicides |
| title | QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDES |
| title_full | QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDES |
| title_fullStr | QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDES |
| title_full_unstemmed | QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDES |
| title_short | QSAR STUDY OF 2-SUBSTITUTED PHENYL-2-OXO-, 2-HYDROXYL- AND 2-ACYLLOXYETHYLSULFONAMIDES AS FUNGICIDES |
| title_sort | qsar study of 2 substituted phenyl 2 oxo 2 hydroxyl and 2 acylloxyethylsulfonamides as fungicides |
| topic | QSAR 2-substituted Sulfonamides Fungicides |
| url | https://periodicos.ufv.br/jcec/article/view/8348 |
| work_keys_str_mv | AT yusufisyaku qsarstudyof2substitutedphenyl2oxo2hydroxyland2acylloxyethylsulfonamidesasfungicides AT adamuuzairu qsarstudyof2substitutedphenyl2oxo2hydroxyland2acylloxyethylsulfonamidesasfungicides AT saniuba qsarstudyof2substitutedphenyl2oxo2hydroxyland2acylloxyethylsulfonamidesasfungicides |