Bioactive structures for inhibitors of Candida auris polymerase enzyme by artificial intelligence
Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of polymerase. MolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against polymerase, where the model with optimi...
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| Vydáno v: | Future medicinal chemistry Ročník 17; číslo 8; s. 869 |
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| Hlavní autoři: | , , , , , , , , , , , |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
England
18.04.2025
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| Témata: | |
| ISSN: | 1756-8927, 1756-8927 |
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| Abstract | Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of
polymerase.
MolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against
polymerase, where the model with optimized synthetic accessibility and structural complexity was subjected to docking and molecular dynamics simulations and pharmacokinetic prediction.
Among 1,722 new forms, the Hit-960 compound stood out for its high bioaffinity and stability, with a binding energy of -9.12 kcal/mol and 75% synthetic accessibility.
Clinical studies are recommended to test its efficacy, contributing to the development of new treatments for
infections. |
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| AbstractList | Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of
polymerase.
MolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against
polymerase, where the model with optimized synthetic accessibility and structural complexity was subjected to docking and molecular dynamics simulations and pharmacokinetic prediction.
Among 1,722 new forms, the Hit-960 compound stood out for its high bioaffinity and stability, with a binding energy of -9.12 kcal/mol and 75% synthetic accessibility.
Clinical studies are recommended to test its efficacy, contributing to the development of new treatments for
infections. Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of C. auris polymerase.AIMSPresent new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of C. auris polymerase.MolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against C. auris polymerase, where the model with optimized synthetic accessibility and structural complexity was subjected to docking and molecular dynamics simulations and pharmacokinetic prediction.MATERIALS & METHODSMolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against C. auris polymerase, where the model with optimized synthetic accessibility and structural complexity was subjected to docking and molecular dynamics simulations and pharmacokinetic prediction.Among 1,722 new forms, the Hit-960 compound stood out for its high bioaffinity and stability, with a binding energy of -9.12 kcal/mol and 75% synthetic accessibility.RESULTSAmong 1,722 new forms, the Hit-960 compound stood out for its high bioaffinity and stability, with a binding energy of -9.12 kcal/mol and 75% synthetic accessibility.Clinical studies are recommended to test its efficacy, contributing to the development of new treatments for C. auris infections.CONCLUSIONSClinical studies are recommended to test its efficacy, contributing to the development of new treatments for C. auris infections. |
| Author | Cabongo, Sadrack Queque Colares, Regilany Paulo Paiva, Maria Mabelle Pereira Costa Marinho, Emmanuel Silva Pinto, Francisco Das Chagas Lima Madureira, Junilson Martinho Canjanja da Fonseca, Aluísio Marques João, Pedro Paulino Caluaco, Bernardino Joaquim Lima, Maria Do Socorro Pereira Costa Dos Santos, Hélcio Silva Neto, Moises Maia |
| Author_xml | – sequence: 1 givenname: Francisco Das Chagas Lima surname: Pinto fullname: Pinto, Francisco Das Chagas Lima organization: Sociobiodiversity and Sustainable Technologies - MASTS, Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil – sequence: 2 givenname: Sadrack Queque surname: Cabongo fullname: Cabongo, Sadrack Queque organization: Institute of Exact and Natural Sciences, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil – sequence: 3 givenname: Pedro Paulino surname: João fullname: João, Pedro Paulino organization: Institute of Exact and Natural Sciences, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil – sequence: 4 givenname: Maria Do Socorro Pereira Costa surname: Lima fullname: Lima, Maria Do Socorro Pereira Costa organization: Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony - UNILAB, Redenção, Brazil – sequence: 5 givenname: Maria Mabelle Pereira Costa surname: Paiva fullname: Paiva, Maria Mabelle Pereira Costa organization: Sociobiodiversity and Sustainable Technologies - MASTS, Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil – sequence: 6 givenname: Junilson Martinho Canjanja surname: Madureira fullname: Madureira, Junilson Martinho Canjanja organization: Institute of Exact and Natural Sciences, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil – sequence: 7 givenname: Bernardino Joaquim surname: Caluaco fullname: Caluaco, Bernardino Joaquim organization: Institute of Exact and Natural Sciences, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil – sequence: 8 givenname: Regilany Paulo surname: Colares fullname: Colares, Regilany Paulo organization: Institute of Exact and Natural Sciences, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil – sequence: 9 givenname: Moises Maia surname: Neto fullname: Neto, Moises Maia organization: Department of Pharmacy, Centro Universitário Fametro, Fortaleza, Brazil – sequence: 10 givenname: Hélcio Silva surname: Dos Santos fullname: Dos Santos, Hélcio Silva organization: Department of Biological Chemistry, Regional University of Cariri, Crato, Brazil – sequence: 11 givenname: Emmanuel Silva surname: Marinho fullname: Marinho, Emmanuel Silva organization: Faculty of Philosophy Dom Aureliano Matos - FAFIDAM, State University of Ceará, Centro, Limoeiro do Norte, Brazil – sequence: 12 givenname: Aluísio Marques orcidid: 0000-0002-8112-9513 surname: da Fonseca fullname: da Fonseca, Aluísio Marques organization: Sociobiodiversity and Sustainable Technologies - MASTS, Institute of Engineering and Sustainable Development, University of International Integration of Afro-Brazilian Lusophony, Acarape-CE, Brazil |
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| Keywords | deep learning molecular docking molecular dynamics Protease superfungo |
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| Snippet | Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of
polymerase.
MolAICal's AI module... Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of C. auris polymerase.AIMSPresent new... |
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| SubjectTerms | Antifungal Agents - chemistry Antifungal Agents - pharmacology Artificial Intelligence Candida - drug effects Candida - enzymology Drug Design Enzyme Inhibitors - chemistry Enzyme Inhibitors - pharmacology Humans Molecular Docking Simulation Molecular Dynamics Simulation Molecular Structure |
| Title | Bioactive structures for inhibitors of Candida auris polymerase enzyme by artificial intelligence |
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