Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment
In the present study, a quantitative structure–activity relationship (QSAR) and docking studies were accomplished on a series of 1,2,4-oxadiazoles. The results of QSARs are reliable and have high predictive ability for both the internal (q<sup>2</sup> = 0.610) and external (pred_r<sup...
| Main Author: | |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2021-03-01
|
| Series: | Chemistry |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2624-8549/3/1/27 |
| _version_ | 1827601776882221056 |
|---|---|
| author | Ankur Vaidya |
| author_facet | Ankur Vaidya |
| author_sort | Ankur Vaidya |
| collection | DOAJ |
| description | In the present study, a quantitative structure–activity relationship (QSAR) and docking studies were accomplished on a series of 1,2,4-oxadiazoles. The results of QSARs are reliable and have high predictive ability for both the internal (q<sup>2</sup> = 0.610) and external (pred_r<sup>2</sup> = 0.553) datasets with least standard error (SE; i.e., 0.130) and four principal components, which signifies the reliability of the generated model. Molecular docking was also reported by the GOLD docking program, which showed that the hydrogen bonding may be responsible for the activity, and may be further increased upon adding high electronegative substitutions. |
| first_indexed | 2024-03-09T05:04:19Z |
| format | Article |
| id | doaj.art-a701f94d32574043a3da41c9f3e77383 |
| institution | Directory Open Access Journal |
| issn | 2624-8549 |
| language | English |
| last_indexed | 2024-03-09T05:04:19Z |
| publishDate | 2021-03-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Chemistry |
| spelling | doaj.art-a701f94d32574043a3da41c9f3e773832023-12-03T12:57:03ZengMDPI AGChemistry2624-85492021-03-013137338110.3390/chemistry3010027Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer TreatmentAnkur Vaidya0Pharmacy College, Uttar Pradesh University of Medical Sciences, Saifai, Etawah 206130, IndiaIn the present study, a quantitative structure–activity relationship (QSAR) and docking studies were accomplished on a series of 1,2,4-oxadiazoles. The results of QSARs are reliable and have high predictive ability for both the internal (q<sup>2</sup> = 0.610) and external (pred_r<sup>2</sup> = 0.553) datasets with least standard error (SE; i.e., 0.130) and four principal components, which signifies the reliability of the generated model. Molecular docking was also reported by the GOLD docking program, which showed that the hydrogen bonding may be responsible for the activity, and may be further increased upon adding high electronegative substitutions.https://www.mdpi.com/2624-8549/3/1/271,2,4-oxadiazoleapoptosiscaspasedockingQSAR |
| spellingShingle | Ankur Vaidya Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment Chemistry 1,2,4-oxadiazole apoptosis caspase docking QSAR |
| title | Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment |
| title_full | Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment |
| title_fullStr | Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment |
| title_full_unstemmed | Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment |
| title_short | Discovery of Novel 1,2,4-Oxadiazole Derivatives as Potent Caspase-3 Activator for Cancer Treatment |
| title_sort | discovery of novel 1 2 4 oxadiazole derivatives as potent caspase 3 activator for cancer treatment |
| topic | 1,2,4-oxadiazole apoptosis caspase docking QSAR |
| url | https://www.mdpi.com/2624-8549/3/1/27 |
| work_keys_str_mv | AT ankurvaidya discoveryofnovel124oxadiazolederivativesaspotentcaspase3activatorforcancertreatment |