An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents
A series of new phosphorylated derivatives of thiazolidinedione was synthesized for the first time with high yields (92–96%) in short reaction time (7–15min) by the reaction of 4-{[(5E)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenyl ethyl phosphorochloridate with various heterocyclic amines by mi...
| _version_ | 1825714203012366336 |
|---|---|
| author | Hanumantha Rao Addanki Madhava Rao Vallabhaneni Subramanyam Chennamsett Priyadarshini Pullagura Someswara Rao Sagurthi Pasupuleti Visweswara Rao |
| author_facet | Hanumantha Rao Addanki Madhava Rao Vallabhaneni Subramanyam Chennamsett Priyadarshini Pullagura Someswara Rao Sagurthi Pasupuleti Visweswara Rao |
| author_sort | Hanumantha Rao Addanki |
| collection | UMS |
| description | A series of new phosphorylated derivatives of thiazolidinedione was synthesized for the first time with high yields (92–96%) in short reaction time (7–15min) by the reaction of 4-{[(5E)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenyl ethyl phosphorochloridate with various heterocyclic amines by microwave irradiation technique under solvent-free condition. A study on in silico ADMET and molecular docking was performed for all the molecules to acquire an insight on drug likeliness behavior and also their ability to inhibit the enzyme, α-amylase. The molecules with momentous pharmacokinetic properties with substantial binding affinity were synthesized. The synthesized compounds were characterized spectroscopically to confirm their structure and then in vitro α-amylase inhibitory activity was also carried out for all the newly prepared compounds. The compounds 9b, 9e, 9f, and 9j reported the highest inhibition amongst the synthesized compounds. All the leftover compounds displayed modest to excellent inhibition in comparison with reference drug, Acarbose. |
| first_indexed | 2024-03-06T03:08:18Z |
| format | Article |
| id | ums.eprints-28949 |
| institution | Universiti Malaysia Sabah |
| language | English English |
| last_indexed | 2024-03-06T03:08:18Z |
| publishDate | 2022 |
| publisher | Taylor and Francis |
| record_format | dspace |
| spelling | ums.eprints-289492022-07-28T00:11:42Z https://eprints.ums.edu.my/id/eprint/28949/ An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents Hanumantha Rao Addanki Madhava Rao Vallabhaneni Subramanyam Chennamsett Priyadarshini Pullagura Someswara Rao Sagurthi Pasupuleti Visweswara Rao RC31-1245 Internal medicine A series of new phosphorylated derivatives of thiazolidinedione was synthesized for the first time with high yields (92–96%) in short reaction time (7–15min) by the reaction of 4-{[(5E)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}phenyl ethyl phosphorochloridate with various heterocyclic amines by microwave irradiation technique under solvent-free condition. A study on in silico ADMET and molecular docking was performed for all the molecules to acquire an insight on drug likeliness behavior and also their ability to inhibit the enzyme, α-amylase. The molecules with momentous pharmacokinetic properties with substantial binding affinity were synthesized. The synthesized compounds were characterized spectroscopically to confirm their structure and then in vitro α-amylase inhibitory activity was also carried out for all the newly prepared compounds. The compounds 9b, 9e, 9f, and 9j reported the highest inhibition amongst the synthesized compounds. All the leftover compounds displayed modest to excellent inhibition in comparison with reference drug, Acarbose. Taylor and Francis 2022 Article PeerReviewed text en https://eprints.ums.edu.my/id/eprint/28949/1/An%20in%20silico%20ADMET%2C%20molecular%20docking%20study%20and%20microwave-assisted%20synthesis%20of%20new%20phosphorylated%20derivatives%20of%20thiazolidinedione%20as%20potential%20anti-diabetic%20agents.pdf text en https://eprints.ums.edu.my/id/eprint/28949/2/An%20in%20silico%20ADMET%2C%20molecular%20docking%20study%20and%20microwave-assisted%20synthesis%20of%20new%20phosphorylated%20derivatives%20of%20thiazolidinedione%20as%20potential%20anti-diabetic%20agents%20_ABSTRACT.pdf Hanumantha Rao Addanki and Madhava Rao Vallabhaneni and Subramanyam Chennamsett and Priyadarshini Pullagura and Someswara Rao Sagurthi and Pasupuleti Visweswara Rao (2022) An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents. Synthetic Communications:An International Journal for Rapid Communication of Synthetic Organic Chemistry, 52. pp. 1-16. ISSN 0039-7911 (P-ISSN) , 1532-2432 (E-ISSN) https://www.tandfonline.com/doi/abs/10.1080/00397911.2021.2024574?journalCode=lsyc20 https://doi.org/10.1080/00397911.2021.2024574 https://doi.org/10.1080/00397911.2021.2024574 |
| spellingShingle | RC31-1245 Internal medicine Hanumantha Rao Addanki Madhava Rao Vallabhaneni Subramanyam Chennamsett Priyadarshini Pullagura Someswara Rao Sagurthi Pasupuleti Visweswara Rao An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents |
| title | An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents |
| title_full | An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents |
| title_fullStr | An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents |
| title_full_unstemmed | An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents |
| title_short | An in silico ADMET, molecular docking study and microwave-assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti-diabetic agents |
| title_sort | in silico admet molecular docking study and microwave assisted synthesis of new phosphorylated derivatives of thiazolidinedione as potential anti diabetic agents |
| topic | RC31-1245 Internal medicine |
| url | https://eprints.ums.edu.my/id/eprint/28949/1/An%20in%20silico%20ADMET%2C%20molecular%20docking%20study%20and%20microwave-assisted%20synthesis%20of%20new%20phosphorylated%20derivatives%20of%20thiazolidinedione%20as%20potential%20anti-diabetic%20agents.pdf https://eprints.ums.edu.my/id/eprint/28949/2/An%20in%20silico%20ADMET%2C%20molecular%20docking%20study%20and%20microwave-assisted%20synthesis%20of%20new%20phosphorylated%20derivatives%20of%20thiazolidinedione%20as%20potential%20anti-diabetic%20agents%20_ABSTRACT.pdf |
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