Molecular Docking Approach and Enantioseparation of Hydroxychloroquine by High-Performance Liquid Chromatography using Amylose Tris (3,5-dimethyl phenyl carbamate) as the Chiral Selector
| Autor: | Dadan Hermawan, Salsabil Rahmadina, Irmanto Irmanto, Amin Fatoni, Suwandri Suwandri, Mudasir Mudasir, Hassan Y Aboul-Enein |
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| Jazyk: | English<br />Indonesian |
| Rok vydání: | 2023 |
| Předmět: | |
| Zdroj: | Jurnal Kimia Sains dan Aplikasi, Vol 26, Iss 8, Pp 285-292 (2023) |
| Druh dokumentu: | article |
| ISSN: | 1410-8917 2597-9914 |
| DOI: | 10.14710/jksa.26.8.285-292 |
| Popis: | The chiral separation of hydroxychloroquine, an antimalarial drug with one chiral center, has been predicted using molecular docking and was proven using the HPLC method. Docking utilized the PM3 semi-empirical method with specific grid coordinates (X = 19.977, Y = 20.069, and Z = 25.901) and a grid size of (X = 20, Y = 20, and Z = 60), employing a grid spacing of 1,000 Å, an exhaustiveness value of 8, and num_modes of 10. The analysis revealed the enhanced stability of R-hydroxychloroquine within the tris amylose complex, resulting in slower retention and elution rates compared to S-hydroxychloroquine. The HPLC experimental validation demonstrates resolution (Rs = 2.23), successfully achieved by employing amylose tris-based chiral columns. The mobile phase composition employed in this study consisted of acetonitrile:aquabidest: dimethylamine (47:52:1, v/v). Detection was performed at 343 nm, and the optimized HPLC method successfully quantitatively determined hydroxychloroquine in a liquid pharmaceutical sample with a percentage recovery of 98.47%. |
| Databáze: | Directory of Open Access Journals |
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