Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis
Computational technique was employed on Benzothiazinone-pepirazine derivatives as dominant anti-mycobacterium tuberculosis. The compound structures were drawn with the aid of chemdraw 3D Pro 12.1.0V and optimized was employed using DFT method applying B3LYP with the 6-31G? basis set. Genetic Func...
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| Format: | Article |
| Language: | English |
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Universidade Federal de Viçosa (UFV)
2020-10-01
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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/11282 |
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| author | Yakubu Ya'u Muhammad Adamu Uzairu |
| author_facet | Yakubu Ya'u Muhammad Adamu Uzairu |
| author_sort | Yakubu Ya'u Muhammad |
| collection | DOAJ |
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Computational technique was employed on Benzothiazinone-pepirazine derivatives as dominant anti-mycobacterium tuberculosis. The compound structures were drawn with the aid of chemdraw 3D Pro 12.1.0V and optimized was employed using DFT method applying B3LYP with the 6-31G? basis set. Genetic Function Approximation (GFA) was employed to form five models. Model 1 was sorted out based on model validation parameters and found to be significant with R2 value of 0.948605, R2adj(adjusted correlation coefficient) value of 0.934329, QLoo(Cross validation coefficient) value 0.892724 and R2pred value of 0.658537. The docking studies showed that the ligand 6, 7 and 18 has the highest binding affinities of 10.5, 10.4, 10.3 k/mole are the most vital compounds among the binding scores. Ligand 6 being among the ligands with the highest binding affinity (-10.5 k/mole) was found to be more potent than other compounds. Stability and Robustness the model highlight the way for designing latest Benzothiazinone-pepirazine analogue with better activity against mycobacterium tuberculosis.
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| format | Article |
| id | doaj-art-436d204aed574ad6bed5194806afacec |
| institution | Kabale University |
| issn | 2527-1075 |
| language | English |
| publishDate | 2020-10-01 |
| publisher | Universidade Federal de Viçosa (UFV) |
| record_format | Article |
| series | The Journal of Engineering and Exact Sciences |
| spelling | doaj-art-436d204aed574ad6bed5194806afacec2025-02-02T19:57:56ZengUniversidade Federal de Viçosa (UFV)The Journal of Engineering and Exact Sciences2527-10752020-10-016410.18540/jcecvl6iss4pp0453-0466Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosisYakubu Ya'u Muhammad0Adamu Uzairu1Kano university of science and technology Wudil, kano ststeDepartment of Chemistry, Ahmadu Bello University Zaria Computational technique was employed on Benzothiazinone-pepirazine derivatives as dominant anti-mycobacterium tuberculosis. The compound structures were drawn with the aid of chemdraw 3D Pro 12.1.0V and optimized was employed using DFT method applying B3LYP with the 6-31G? basis set. Genetic Function Approximation (GFA) was employed to form five models. Model 1 was sorted out based on model validation parameters and found to be significant with R2 value of 0.948605, R2adj(adjusted correlation coefficient) value of 0.934329, QLoo(Cross validation coefficient) value 0.892724 and R2pred value of 0.658537. The docking studies showed that the ligand 6, 7 and 18 has the highest binding affinities of 10.5, 10.4, 10.3 k/mole are the most vital compounds among the binding scores. Ligand 6 being among the ligands with the highest binding affinity (-10.5 k/mole) was found to be more potent than other compounds. Stability and Robustness the model highlight the way for designing latest Benzothiazinone-pepirazine analogue with better activity against mycobacterium tuberculosis. https://periodicos.ufv.br/jcec/article/view/11282Molecular dockingQSAR modellingBinding affinityAnti-tuberculosis |
| spellingShingle | Yakubu Ya'u Muhammad Adamu Uzairu Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis The Journal of Engineering and Exact Sciences Molecular docking QSAR modelling Binding affinity Anti-tuberculosis |
| title | Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis |
| title_full | Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis |
| title_fullStr | Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis |
| title_full_unstemmed | Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis |
| title_short | Computational studies of some benzothiazinone-pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis |
| title_sort | computational studies of some benzothiazinone pepirazine derivatives and lipase b inhibitor for mycobacterium tuberculosis |
| topic | Molecular docking QSAR modelling Binding affinity Anti-tuberculosis |
| url | https://periodicos.ufv.br/jcec/article/view/11282 |
| work_keys_str_mv | AT yakubuyaumuhammad computationalstudiesofsomebenzothiazinonepepirazinederivativesandlipasebinhibitorformycobacteriumtuberculosis AT adamuuzairu computationalstudiesofsomebenzothiazinonepepirazinederivativesandlipasebinhibitorformycobacteriumtuberculosis |