In Silico strategies for drug discovery: optimizing natural compounds from foods for therapeutic applications
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| Εκδόθηκε σε: | Discover Chemistry vol. 2, no. 1 (Dec 2025), p. 133 |
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| Κύριος συγγραφέας: | |
| Άλλοι συγγραφείς: | , , , , |
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Springer Nature B.V.
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| Διαθέσιμο Online: | Citation/Abstract Full Text Full Text - PDF |
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| 024 | 7 | |a 10.1007/s44371-025-00201-3 |2 doi | |
| 035 | |a 3256873091 | ||
| 045 | 2 | |b d20251201 |b d20251231 | |
| 100 | 1 | |a Aarón, Romo-Hernández |u Universidad de las Américas Puebla, Departamento de Ingeniería Química, Alimentos y Ambiental, Puebla, México (GRID:grid.440458.9) (ISNI:0000 0001 0150 5973) | |
| 245 | 1 | |a In Silico strategies for drug discovery: optimizing natural compounds from foods for therapeutic applications | |
| 260 | |b Springer Nature B.V. |c Dec 2025 | ||
| 513 | |a Journal Article | ||
| 520 | 3 | |a The physicochemical properties of natural chemical compounds serve as a foundation for the development of novel drugs and innovative therapies. While several databases describe properties of natural products, their applicability and data accessibility are limited. Thus, the lack of accessible data represents a significant challenge in developing drugs based on natural compounds. Although chemical properties of natural compounds can be determined experimentally, this approach requires costly materials and procedures. In silico alternatives for drug analysis and pharmaceutical design cycles represent an interesting, simpler, and less expensive option for natural compound-based drug discovery. This article examines in silico methods for the characterization, design, and optimization of natural compound-based drugs derived from food. The review focuses on how in silico-based tools, such as machine learning, computer-based mathematical modeling, homology prediction, docking, molecular dynamics, and simulated molecular evolution events, are used to optimize natural compound testing and design. The in silico bioactivity predicted properties for peptides and secondary metabolites are discussed. In silico analysis is also explored as a tool to predict the antioxidant, antidiabetic, antimicrobial, and cardiovascular effects of natural compounds from foods. The approaches here presented can help speed up the discovery and development of natural compound-based drugs for therapeutic use. | |
| 653 | |a Accessibility | ||
| 653 | |a Chemical compounds | ||
| 653 | |a Pharmacology | ||
| 653 | |a Drug development | ||
| 653 | |a Metabolites | ||
| 653 | |a Drugs | ||
| 653 | |a Peptides | ||
| 653 | |a Machine learning | ||
| 653 | |a Research & development--R&D | ||
| 653 | |a Breast cancer | ||
| 653 | |a Proteins | ||
| 653 | |a Physicochemical properties | ||
| 653 | |a Simulation | ||
| 653 | |a Computers | ||
| 653 | |a Food | ||
| 653 | |a Molecular docking | ||
| 653 | |a Homology | ||
| 653 | |a Chemical properties | ||
| 653 | |a Design | ||
| 653 | |a Antihypertensives | ||
| 653 | |a Molecular dynamics | ||
| 653 | |a Design optimization | ||
| 653 | |a Natural products | ||
| 700 | 1 | |a Sheila, Cortazar-Moya |u Universidad de las Américas Puebla, Departamento de Ingeniería Química, Alimentos y Ambiental, Puebla, México (GRID:grid.440458.9) (ISNI:0000 0001 0150 5973) | |
| 700 | 1 | |a Julio Emmanuel, González-Pérez |u Universidad de las Américas Puebla, Departamento de Ingeniería Química, Alimentos y Ambiental, Puebla, México (GRID:grid.440458.9) (ISNI:0000 0001 0150 5973); Tecnológico de Monterrey, School of Engineering and Sciences, Monterrey, México (GRID:grid.419886.a) (ISNI:0000 0001 2203 4701) | |
| 700 | 1 | |a Oscar, Jiménez-González |u Universidad de las Américas Puebla, Departamento de Ingeniería Química, Alimentos y Ambiental, Puebla, México (GRID:grid.440458.9) (ISNI:0000 0001 0150 5973); Universidad Popular Autónoma del Estado de Puebla, Faculty of Gastronomy, Puebla, Mexico (GRID:grid.441428.f) (ISNI:0000 0001 2184 565X) | |
| 700 | 1 | |a Aurelio, López-Malo |u Universidad de las Américas Puebla, Departamento de Ingeniería Química, Alimentos y Ambiental, Puebla, México (GRID:grid.440458.9) (ISNI:0000 0001 0150 5973) | |
| 700 | 1 | |a Jocksan Ismael, Morales-Camacho |u Universidad de las Américas Puebla, Departamento de Ingeniería Química, Alimentos y Ambiental, Puebla, México (GRID:grid.440458.9) (ISNI:0000 0001 0150 5973) | |
| 773 | 0 | |t Discover Chemistry |g vol. 2, no. 1 (Dec 2025), p. 133 | |
| 786 | 0 | |d ProQuest |t Materials Science Database | |
| 856 | 4 | 1 | |3 Citation/Abstract |u https://www.proquest.com/docview/3256873091/abstract/embedded/L8HZQI7Z43R0LA5T?source=fedsrch |
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| 856 | 4 | 0 | |3 Full Text - PDF |u https://www.proquest.com/docview/3256873091/fulltextPDF/embedded/L8HZQI7Z43R0LA5T?source=fedsrch |