Synthesis, confirmation based on in vitro and in silico study of thiadiazole-based thiazolidinone scaffolds: An approach toward Covid-19
[Display omitted] Coronavirus disease (COVID-19), an infectious disease caused by a newly discovered Coronavirus (severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was targeted in the current research study. Different hybrid thiadiazole based thiazolidinone derivatives were designed and s...
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| Published in | Results in Chemistry Vol. 12; p. 101845 |
|---|---|
| Main Authors | , , , , , |
| Format | Journal Article |
| Language | English |
| Published |
Elsevier B.V
01.12.2024
Elsevier |
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| Abstract | [Display omitted]
Coronavirus disease (COVID-19), an infectious disease caused by a newly discovered Coronavirus (severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was targeted in the current research study. Different hybrid thiadiazole based thiazolidinone derivatives were designed and successfully synthesized. Structural validation of novel compounds was achieved via spectroscopy by employing 1HNMR, 13CNMR, HREI-MS. All the synthesized compounds were biologically evaluated to study their potential to inhibit the main protease of SARS-CoV-2. The SAR data revealed that among the synthesized thiadiazole-based thiazolidinone derivatives showed significant inhibitory profile against the targeted enzymes. Different substituted compounds 1 (IC50 = 0.10 µM), 2 (IC50 = 1.43 µM), 4 (IC50 = 2.25 µM), 5 (IC50 = 24.56 µM), 6 (IC50 = 26.47 µM), and 8 (IC50 = 19.59 µM), were found with excellent potentials, even more potent than its standard GC-376 drug (IC50 = 0.439 µM). Among the potent candidates of the series, compound 1 bearing CF3 at meta and NO2 at ortho position exhibited the top ranking potential and emerged as the excellent inhibitor of protease of SARS-CoV-2. Furthermore, these potent analogues were subjected to molecular docking study in order to explore their bonding interactions with active sites of SARS-CoV-2 3CL protease. This study was also enriched with ADME analysis to evaluate drug-likeness of lead compounds of the series. |
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| AbstractList | Coronavirus disease (COVID-19), an infectious disease caused by a newly discovered Coronavirus (severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was targeted in the current research study. Different hybrid thiadiazole based thiazolidinone derivatives were designed and successfully synthesized. Structural validation of novel compounds was achieved via spectroscopy by employing 1HNMR, 13CNMR, HREI-MS. All the synthesized compounds were biologically evaluated to study their potential to inhibit the main protease of SARS-CoV-2. The SAR data revealed that among the synthesized thiadiazole-based thiazolidinone derivatives showed significant inhibitory profile against the targeted enzymes. Different substituted compounds 1 (IC50 = 0.10 µM), 2 (IC50 = 1.43 µM), 4 (IC50 = 2.25 µM), 5 (IC50 = 24.56 µM), 6 (IC50 = 26.47 µM), and 8 (IC50 = 19.59 µM), were found with excellent potentials, even more potent than its standard GC-376 drug (IC50 = 0.439 µM). Among the potent candidates of the series, compound 1 bearing CF3 at meta and NO2 at ortho position exhibited the top ranking potential and emerged as the excellent inhibitor of protease of SARS-CoV-2. Furthermore, these potent analogues were subjected to molecular docking study in order to explore their bonding interactions with active sites of SARS-CoV-2 3CL protease. This study was also enriched with ADME analysis to evaluate drug-likeness of lead compounds of the series. [Display omitted] Coronavirus disease (COVID-19), an infectious disease caused by a newly discovered Coronavirus (severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) was targeted in the current research study. Different hybrid thiadiazole based thiazolidinone derivatives were designed and successfully synthesized. Structural validation of novel compounds was achieved via spectroscopy by employing 1HNMR, 13CNMR, HREI-MS. All the synthesized compounds were biologically evaluated to study their potential to inhibit the main protease of SARS-CoV-2. The SAR data revealed that among the synthesized thiadiazole-based thiazolidinone derivatives showed significant inhibitory profile against the targeted enzymes. Different substituted compounds 1 (IC50 = 0.10 µM), 2 (IC50 = 1.43 µM), 4 (IC50 = 2.25 µM), 5 (IC50 = 24.56 µM), 6 (IC50 = 26.47 µM), and 8 (IC50 = 19.59 µM), were found with excellent potentials, even more potent than its standard GC-376 drug (IC50 = 0.439 µM). Among the potent candidates of the series, compound 1 bearing CF3 at meta and NO2 at ortho position exhibited the top ranking potential and emerged as the excellent inhibitor of protease of SARS-CoV-2. Furthermore, these potent analogues were subjected to molecular docking study in order to explore their bonding interactions with active sites of SARS-CoV-2 3CL protease. This study was also enriched with ADME analysis to evaluate drug-likeness of lead compounds of the series. |
| ArticleNumber | 101845 |
| Author | Iqbal, Tayyiaba Islam, Mohammad Shahidul Hussain, Rafaqat Khan, Yousaf Khan, Shoaib Almutairi, Tahani Mazyad |
| Author_xml | – sequence: 1 givenname: Shoaib surname: Khan fullname: Khan, Shoaib email: shoaibkhanswati@gmail.com organization: Department of Chemistry, Abbottabad University of Science and Technology (AUST), Abbottabad 22500, Pakistan – sequence: 2 givenname: Rafaqat surname: Hussain fullname: Hussain, Rafaqat email: rafaqathussain0347@gmail.com organization: Department of Chemistry, Hazara University, Mansehra 21120, Pakistan – sequence: 3 givenname: Yousaf surname: Khan fullname: Khan, Yousaf organization: Department of Chemistry, COMSATS University Islamabad Campus, 45550 Islamabad, Pakistan – sequence: 4 givenname: Tayyiaba surname: Iqbal fullname: Iqbal, Tayyiaba organization: Department of Chemistry, Abbottabad University of Science and Technology (AUST), Abbottabad 22500, Pakistan – sequence: 5 givenname: Mohammad Shahidul surname: Islam fullname: Islam, Mohammad Shahidul organization: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia – sequence: 6 givenname: Tahani Mazyad surname: Almutairi fullname: Almutairi, Tahani Mazyad organization: Department of Chemistry, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia |
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| Keywords | SARS-CoV-2 protease Synthesis Thiazolidinone Thiadiazole Molecular docking |
| Language | English |
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