Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs
Malaria continues to be a global health threat, with approximately 247 million cases worldwide. Despite therapeutic interventions being available, patient compliance is a problem due to the length of treatment. Moreover, drug-resistant strains have emerged over the years, necessitating urgent identi...
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| Format: | Article |
| Language: | English |
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MDPI AG
2023-05-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/11/9289 |
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| author | Searle S. Duay Rianne Casey Y. Yap Arturo L. Gaitano June Alexis A. Santos Stephani Joy Y. Macalino |
| author_facet | Searle S. Duay Rianne Casey Y. Yap Arturo L. Gaitano June Alexis A. Santos Stephani Joy Y. Macalino |
| author_sort | Searle S. Duay |
| collection | DOAJ |
| description | Malaria continues to be a global health threat, with approximately 247 million cases worldwide. Despite therapeutic interventions being available, patient compliance is a problem due to the length of treatment. Moreover, drug-resistant strains have emerged over the years, necessitating urgent identification of novel and more potent treatments. Given that traditional drug discovery often requires a great deal of time and resources, most drug discovery efforts now use computational methods. In silico techniques such as quantitative structure-activity relationship (QSAR), docking, and molecular dynamics (MD) can be used to study protein-ligand interactions and determine the potency and safety profile of a set of candidate compounds to help prioritize those tested using assays and animal models. This paper provides an overview of antimalarial drug discovery and the application of computational methods in identifying candidate inhibitors and elucidating their potential mechanisms of action. We conclude with the continued challenges and future perspectives in the field of antimalarial drug discovery. |
| first_indexed | 2024-03-11T03:05:44Z |
| format | Article |
| id | doaj.art-7d9e1efe9b4e4327a30a577646614fda |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-11T03:05:44Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-7d9e1efe9b4e4327a30a577646614fda2023-11-18T07:57:12ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-05-012411928910.3390/ijms24119289Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial DrugsSearle S. Duay0Rianne Casey Y. Yap1Arturo L. Gaitano2June Alexis A. Santos3Stephani Joy Y. Macalino4Department of Chemistry, De La Salle University, Manila 0922, PhilippinesDepartment of Chemistry, De La Salle University, Manila 0922, PhilippinesChemistry Department, Adamson University, Manila 1000, PhilippinesChemistry Department, Adamson University, Manila 1000, PhilippinesDepartment of Chemistry, De La Salle University, Manila 0922, PhilippinesMalaria continues to be a global health threat, with approximately 247 million cases worldwide. Despite therapeutic interventions being available, patient compliance is a problem due to the length of treatment. Moreover, drug-resistant strains have emerged over the years, necessitating urgent identification of novel and more potent treatments. Given that traditional drug discovery often requires a great deal of time and resources, most drug discovery efforts now use computational methods. In silico techniques such as quantitative structure-activity relationship (QSAR), docking, and molecular dynamics (MD) can be used to study protein-ligand interactions and determine the potency and safety profile of a set of candidate compounds to help prioritize those tested using assays and animal models. This paper provides an overview of antimalarial drug discovery and the application of computational methods in identifying candidate inhibitors and elucidating their potential mechanisms of action. We conclude with the continued challenges and future perspectives in the field of antimalarial drug discovery.https://www.mdpi.com/1422-0067/24/11/9289malariain silicovirtual screeningmachine learningdockingmolecular dynamics |
| spellingShingle | Searle S. Duay Rianne Casey Y. Yap Arturo L. Gaitano June Alexis A. Santos Stephani Joy Y. Macalino Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs International Journal of Molecular Sciences malaria in silico virtual screening machine learning docking molecular dynamics |
| title | Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs |
| title_full | Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs |
| title_fullStr | Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs |
| title_full_unstemmed | Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs |
| title_short | Roles of Virtual Screening and Molecular Dynamics Simulations in Discovering and Understanding Antimalarial Drugs |
| title_sort | roles of virtual screening and molecular dynamics simulations in discovering and understanding antimalarial drugs |
| topic | malaria in silico virtual screening machine learning docking molecular dynamics |
| url | https://www.mdpi.com/1422-0067/24/11/9289 |
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