Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach
<b data-eusoft-scrollable-element="1">Background:</b> Prostate cancer is the most common cancer in men, especially after the age of 50. It is a malignant disease that is increasing due to the increased life expectancy of the world population. Its development and progression are...
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MDPI AG
2025-06-01
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| author | Norberto S. Costa Lúcio R. Lima Jorddy N. Cruz Igor V. F. Santos Rai C. Silva Alexandre A. Maciel Elcimar S. Barros Maracy L. D. S. Andrade Ryan S. Ramos Njogu M. Kimani Alberto Aragón-Muriel Juan M. Álvarez-Caballero Joaquín M. Campos Cleydson B. R. Santos |
| author_facet | Norberto S. Costa Lúcio R. Lima Jorddy N. Cruz Igor V. F. Santos Rai C. Silva Alexandre A. Maciel Elcimar S. Barros Maracy L. D. S. Andrade Ryan S. Ramos Njogu M. Kimani Alberto Aragón-Muriel Juan M. Álvarez-Caballero Joaquín M. Campos Cleydson B. R. Santos |
| author_sort | Norberto S. Costa |
| collection | DOAJ |
| description | <b data-eusoft-scrollable-element="1">Background:</b> Prostate cancer is the most common cancer in men, especially after the age of 50. It is a malignant disease that is increasing due to the increased life expectancy of the world population. Its development and progression are dependent on androgenic stimulation. <b data-eusoft-scrollable-element="1">Objectives:</b> This study aimed to identify potential inhibitors with anti-prostate cancer activity through the application of chemoinformatics tools, exploring the Princeton (~1.2 million compounds) and Zinc Drug (~175 million compounds) databases. <b data-eusoft-scrollable-element="1">Methods:</b> The methodology used several computational techniques, such as ROCS (Rapid Chemical Structure Superposition) and EON (Electrostatic Potential Screening), predictions of pharmacokinetic and toxicological properties, molecular docking, synthetic accessibility, biological activity, and molecular dynamics. <b data-eusoft-scrollable-element="1">Results:</b> At the end of all these virtual screening steps, the study resulted in four promising potential candidates for the treatment of prostate cancer: the molecules ZINC34176694, ZINC03876158, ZINC04097308, and ZINC03977981, which exhibited all the desirable pharmacokinetic parameters (ADME/Tox) for a potential drug. <b data-eusoft-scrollable-element="1">Conclusions:</b> Docking and molecular dynamics studies demonstrate stability and interaction with the androgen receptor of the selected compounds, showing them to be promising candidates for the development of new drugs. |
| format | Article |
| id | doaj-art-12f54b9bb45143d2be0290abb91c8b27 |
| institution | OA Journals |
| issn | 1424-8247 |
| language | English |
| publishDate | 2025-06-01 |
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| spelling | doaj-art-12f54b9bb45143d2be0290abb91c8b272025-08-20T02:21:49ZengMDPI AGPharmaceuticals1424-82472025-06-0118688810.3390/ph18060888Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics ApproachNorberto S. Costa0Lúcio R. Lima1Jorddy N. Cruz2Igor V. F. Santos3Rai C. Silva4Alexandre A. Maciel5Elcimar S. Barros6Maracy L. D. S. Andrade7Ryan S. Ramos8Njogu M. Kimani9Alberto Aragón-Muriel10Juan M. Álvarez-Caballero11Joaquín M. Campos12Cleydson B. R. Santos13Graduate Program in Pharmaceutical Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilGraduate Program in Biotechnology and Biodiversity-Network BIONORTE, Federal University of Amapá, Macapa 68902-280, AP, BrazilLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilLaboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, Macapa 68902-280, AP, BrazilNatural Product Chemistry and Computational Drug Discovery Laboratory, University of Embu, Embu P.O. Box 6-60100, KenyaGrupo de Investigaciones Bioquímicas, Universidad del Magdalena, Santa Marta CP 470004, ColombiaGrupo de Química y Bioprospección de Productos Naturales, Departamento de Química, Universidad del Magdalena, Santa Marta CP 470004, ColombiaDepartment of Pharmaceutical and Organic Chemistry, Faculty of Pharmacy, Campus of Cartuja, University of Granada, 18071 Granada, SpainGraduate Program in Pharmaceutical Sciences, Federal University of Amapá, Macapa 68902-280, AP, Brazil<b data-eusoft-scrollable-element="1">Background:</b> Prostate cancer is the most common cancer in men, especially after the age of 50. It is a malignant disease that is increasing due to the increased life expectancy of the world population. Its development and progression are dependent on androgenic stimulation. <b data-eusoft-scrollable-element="1">Objectives:</b> This study aimed to identify potential inhibitors with anti-prostate cancer activity through the application of chemoinformatics tools, exploring the Princeton (~1.2 million compounds) and Zinc Drug (~175 million compounds) databases. <b data-eusoft-scrollable-element="1">Methods:</b> The methodology used several computational techniques, such as ROCS (Rapid Chemical Structure Superposition) and EON (Electrostatic Potential Screening), predictions of pharmacokinetic and toxicological properties, molecular docking, synthetic accessibility, biological activity, and molecular dynamics. <b data-eusoft-scrollable-element="1">Results:</b> At the end of all these virtual screening steps, the study resulted in four promising potential candidates for the treatment of prostate cancer: the molecules ZINC34176694, ZINC03876158, ZINC04097308, and ZINC03977981, which exhibited all the desirable pharmacokinetic parameters (ADME/Tox) for a potential drug. <b data-eusoft-scrollable-element="1">Conclusions:</b> Docking and molecular dynamics studies demonstrate stability and interaction with the androgen receptor of the selected compounds, showing them to be promising candidates for the development of new drugs.https://www.mdpi.com/1424-8247/18/6/888prostate cancerantiandrogenvirtual screeningmolecular dockingmolecular dynamics |
| spellingShingle | Norberto S. Costa Lúcio R. Lima Jorddy N. Cruz Igor V. F. Santos Rai C. Silva Alexandre A. Maciel Elcimar S. Barros Maracy L. D. S. Andrade Ryan S. Ramos Njogu M. Kimani Alberto Aragón-Muriel Juan M. Álvarez-Caballero Joaquín M. Campos Cleydson B. R. Santos Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach Pharmaceuticals prostate cancer antiandrogen virtual screening molecular docking molecular dynamics |
| title | Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach |
| title_full | Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach |
| title_fullStr | Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach |
| title_full_unstemmed | Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach |
| title_short | Identification of Inhibitors with Potential Anti-Prostate Cancer Activity: A Chemoinformatics Approach |
| title_sort | identification of inhibitors with potential anti prostate cancer activity a chemoinformatics approach |
| topic | prostate cancer antiandrogen virtual screening molecular docking molecular dynamics |
| url | https://www.mdpi.com/1424-8247/18/6/888 |
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