Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors
Acquired immune deficiency syndrome (AIDS) diseases despite the efficacy of anti-HIV therapy, remain one of the human's most serious problems. Hence, the introduction of novel anti-HIV agents as first-line therapy is still required. HIV integrase lacking human enzyme homologous is an interestin...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-12-01
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| Series: | European Journal of Medicinal Chemistry Reports |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2772417424000803 |
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| author | Nafiseh Karimi Amirreza Dowlati Beirami Rouhollah Vahabpour Roudsari Zahra Hajimahdi Afshin Zarghi |
| author_facet | Nafiseh Karimi Amirreza Dowlati Beirami Rouhollah Vahabpour Roudsari Zahra Hajimahdi Afshin Zarghi |
| author_sort | Nafiseh Karimi |
| collection | DOAJ |
| description | Acquired immune deficiency syndrome (AIDS) diseases despite the efficacy of anti-HIV therapy, remain one of the human's most serious problems. Hence, the introduction of novel anti-HIV agents as first-line therapy is still required. HIV integrase lacking human enzyme homologous is an interesting target for developing new anti-HIV drugs. Following our attempts to describe active integrase inhibitor structures, here a series of novel 4-Hydroxy-5-pyrrolinone-3-carbohydrazides as HIV integrase inhibitor agents were identified. Biological results showed that all compounds could inhibit integrase strand transfer reaction and also exhibited anti-HIV activity in a cell-based assay. The interaction between integrase and designed compounds was investigated using molecular docking and molecular dynamics simulations. |
| format | Article |
| id | doaj-art-2e2fe71c56244df8a4071bb85101d77a |
| institution | Kabale University |
| issn | 2772-4174 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | European Journal of Medicinal Chemistry Reports |
| spelling | doaj-art-2e2fe71c56244df8a4071bb85101d77a2024-12-05T05:21:54ZengElsevierEuropean Journal of Medicinal Chemistry Reports2772-41742024-12-0112100208Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitorsNafiseh Karimi0Amirreza Dowlati Beirami1Rouhollah Vahabpour Roudsari2Zahra Hajimahdi3Afshin Zarghi4Pharmaceutical Sciences Research Center, Shahid Beheshti University of Medical Sciences, Tehran, Iran; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, IranDepartment of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, IranDepartment of Medical Lab Technology, School of Allied Medical Sciences of Shahid Beheshti University of Medical Sciences, Tehran, IranDepartment of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, IranDepartment of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, Tehran, Iran; Corresponding author.Acquired immune deficiency syndrome (AIDS) diseases despite the efficacy of anti-HIV therapy, remain one of the human's most serious problems. Hence, the introduction of novel anti-HIV agents as first-line therapy is still required. HIV integrase lacking human enzyme homologous is an interesting target for developing new anti-HIV drugs. Following our attempts to describe active integrase inhibitor structures, here a series of novel 4-Hydroxy-5-pyrrolinone-3-carbohydrazides as HIV integrase inhibitor agents were identified. Biological results showed that all compounds could inhibit integrase strand transfer reaction and also exhibited anti-HIV activity in a cell-based assay. The interaction between integrase and designed compounds was investigated using molecular docking and molecular dynamics simulations.http://www.sciencedirect.com/science/article/pii/S2772417424000803DesignSynthesis4-Hydroxy-5-pyrrolinone-3-carbohydrazidesHIVIntegraseDocking |
| spellingShingle | Nafiseh Karimi Amirreza Dowlati Beirami Rouhollah Vahabpour Roudsari Zahra Hajimahdi Afshin Zarghi Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors European Journal of Medicinal Chemistry Reports Design Synthesis 4-Hydroxy-5-pyrrolinone-3-carbohydrazides HIV Integrase Docking |
| title | Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors |
| title_full | Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors |
| title_fullStr | Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors |
| title_full_unstemmed | Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors |
| title_short | Design, synthesis, molecular dynamics studies and biological evaluations of 4-hydroxy-5-pyrrolinone-3-carbohydrazides as HIV-1 integrase inhibitors |
| title_sort | design synthesis molecular dynamics studies and biological evaluations of 4 hydroxy 5 pyrrolinone 3 carbohydrazides as hiv 1 integrase inhibitors |
| topic | Design Synthesis 4-Hydroxy-5-pyrrolinone-3-carbohydrazides HIV Integrase Docking |
| url | http://www.sciencedirect.com/science/article/pii/S2772417424000803 |
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