Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease
Hybrid bis-coumarin derivatives 1–18 were synthesized and evaluated for their in vitro urease inhibitory potential. All compounds showed outstanding urease inhibitory potential with IC50 value (The half maximal inhibitory concentration) ranging in between 0.12 SD 0.01 and 38.04 SD 0.63 µM (SD standa...
| 出版年: | Bioorganic Chemistry |
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| 第一著者: | |
| フォーマット: | 論文 |
| 言語: | English |
| 出版事項: |
Academic Press Inc.
2019
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| オンライン･アクセス: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071689548&doi=10.1016%2fj.bioorg.2019.103235&partnerID=40&md5=7f6c163ed9319ed5d2e11fe81676b814 |
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Alomari M.; Taha M.; Imran S.; Jamil W.; Selvaraj M.; Uddin N.; Rahim F. |
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Alomari M.; Taha M.; Imran S.; Jamil W.; Selvaraj M.; Uddin N.; Rahim F. 2-s2.0-85071689548 Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease 2019 Bioorganic Chemistry 92 10.1016/j.bioorg.2019.103235 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071689548&doi=10.1016%2fj.bioorg.2019.103235&partnerID=40&md5=7f6c163ed9319ed5d2e11fe81676b814 Hybrid bis-coumarin derivatives 1–18 were synthesized and evaluated for their in vitro urease inhibitory potential. All compounds showed outstanding urease inhibitory potential with IC50 value (The half maximal inhibitory concentration) ranging in between 0.12 SD 0.01 and 38.04 SD 0.63 µM (SD standard deviation). When compared with the standard thiourea (IC50 = 21.40 ± 0.21 µM). Among these derivatives, compounds 7 (IC50 = 0.29 ± 0.01), 9 (IC50 = 2.4 ± 0.05), 10 (IC50 = 2.25 ± 0.05) and 16 (IC50 = 0.12 ± 0.01) are better inhibitors of the urease compared with thiourea (IC50 = 21.40 ± 0.21 µM). To find structure–activity relationship molecular docking as well as absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Various spectroscopic techniques like 1H NMR, 13C NMR, and EI-MS were used for characterization of all synthesized analogs. All compounds were tested for cytotoxicity and found non-toxic. © 2019 Elsevier Inc. Academic Press Inc. 452068 English Article |
| author |
2-s2.0-85071689548 |
| spellingShingle |
2-s2.0-85071689548 Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease |
| author_facet |
2-s2.0-85071689548 |
| author_sort |
2-s2.0-85071689548 |
| title |
Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease |
| title_short |
Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease |
| title_full |
Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease |
| title_fullStr |
Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease |
| title_full_unstemmed |
Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease |
| title_sort |
Design, synthesis, in vitro evaluation, molecular docking and ADME properties studies of hybrid bis-coumarin with thiadiazole as a new inhibitor of Urease |
| publishDate |
2019 |
| container_title |
Bioorganic Chemistry |
| container_volume |
92 |
| container_issue |
|
| doi_str_mv |
10.1016/j.bioorg.2019.103235 |
| url |
https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071689548&doi=10.1016%2fj.bioorg.2019.103235&partnerID=40&md5=7f6c163ed9319ed5d2e11fe81676b814 |
| description |
Hybrid bis-coumarin derivatives 1–18 were synthesized and evaluated for their in vitro urease inhibitory potential. All compounds showed outstanding urease inhibitory potential with IC50 value (The half maximal inhibitory concentration) ranging in between 0.12 SD 0.01 and 38.04 SD 0.63 µM (SD standard deviation). When compared with the standard thiourea (IC50 = 21.40 ± 0.21 µM). Among these derivatives, compounds 7 (IC50 = 0.29 ± 0.01), 9 (IC50 = 2.4 ± 0.05), 10 (IC50 = 2.25 ± 0.05) and 16 (IC50 = 0.12 ± 0.01) are better inhibitors of the urease compared with thiourea (IC50 = 21.40 ± 0.21 µM). To find structure–activity relationship molecular docking as well as absorption, distribution, metabolism, and excretion (ADME) studies were also performed. Various spectroscopic techniques like 1H NMR, 13C NMR, and EI-MS were used for characterization of all synthesized analogs. All compounds were tested for cytotoxicity and found non-toxic. © 2019 Elsevier Inc. |
| publisher |
Academic Press Inc. |
| issn |
452068 |
| language |
English |
| format |
Article |
| accesstype |
|
| record_format |
scopus |
| collection |
Scopus |
| _version_ |
1828987874285977600 |