In Silico Pharmacokinetic and Microbiota-Integrated Profiling of Resveratrol Analogs
| Dublin Core | PKP Metadata Items | Metadata for this Document | |
| 1. | Title | Title of document | In Silico Pharmacokinetic and Microbiota-Integrated Profiling of Resveratrol Analogs |
| 2. | Creator | Author's name, affiliation, country | Dimas Aryo Wibowo; Chemistry Study Program, Faculty of Mathematics and Natural Sciences, Universitas Negeri Semarang,Semarang; Indonesia |
| 2. | Creator | Author's name, affiliation, country | Dimas Gilang Ramadhani; Chemistry Education Study Program , Faculty of Mathematics and Natural Sciences, Universitas Negeri Semarang, Semarang; Indonesia |
| 2. | Creator | Author's name, affiliation, country | Kasmui Kasmui; Chemistry Study Program, Faculty of Mathematics and Natural Sciences, Universitas Negeri Semarang,Semarang; Indonesia |
| 3. | Subject | Discipline(s) | |
| 3. | Subject | Keyword(s) | Resveratrol; Permeability prediction; Metabolic profiling; Pharmacokinetics microbiota |
| 4. | Description | Abstract | Resveratrol, a polyphenolic compound, possesses extensive biological activities; however, its use in clinical applications is restricted due to its poor bioavailability and rapid metabolism. In the present work, resveratrol and 14 of its structural analogs were screened by a combined in silico methodology. The methodology integrated density functional theory (DFT) calculations, quantitative structure–activity relationship (QSAR) modeling, physiologically based pharmacokinetic (PBPK) simulations, and microbiota-associated interaction considerations. Molecular descriptors were generated from optimized geometries at the DFT level of theory to predict permeability and metabolic characteristics. PBPK modelling was used to simulate the distribution of compounds in different physiological states. In contrast, bioinformatics analysis was used to support the gene expression modulation and the response of the microbial community to the analog structure. Several analogs predicted permeability and metabolic stability significantly better than native resveratrol. Furthermore, some compounds exhibited good associations with gut microbiota and metabolic pathways that may have regulatory functions. The results indicate that certain resveratrol analogs are potential drug candidates for further in vitro and in vivo studies. Furthermore, we report a full computational framework to aid the discovery of rational bioavailable polyphenol-related drugs. |
| 5. | Publisher | Organizing agency, location | Program Studi Pendidikan Kimia FKIP Universitas Sebelas Maret |
| 6. | Contributor | Sponsor(s) | |
| 7. | Date | (YYYY-MM-DD) | 2025-04-29 |
| 8. | Type | Status & genre | Peer-reviewed Article |
| 8. | Type | Type | |
| 9. | Format | File format | |
| 10. | Identifier | Uniform Resource Identifier | https://jurnal.uns.ac.id/jkpk/article/view/100848 |
| 10. | Identifier | Digital Object Identifier | https://doi.org/10.20961/jkpk.v10i1.100848 |
| 11. | Source | Title; vol., no. (year) | JKPK (Jurnal Kimia dan Pendidikan Kimia); Vol 10, No 1 (2025): JKPK (Jurnal Kimia dan Pendidikan Kimia) |
| 12. | Language | English=en | en |
| 13. | Relation | Supp. Files | |
| 14. | Coverage | Geo-spatial location, chronological period, research sample (gender, age, etc.) | |
| 15. | Rights | Copyright and permissions |
Copyright (c) 2024 JKPK (Jurnal Kimia dan Pendidikan Kimia) This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License. |
