JURNAL KIMIA SAINS DAN APLIKASI
Vol 26, No 8 (2023): Volume 26 Issue 8 Year 2023

Molecular Docking Approach and Enantioseparation of Hydroxychloroquine by High-Performance Liquid Chromatography using Amylose Tris (3,5-dimethyl phenyl carbamate) as the Chiral Selector

Dadan Hermawan (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Purwokerto, 53123|Universitas Jenderal Soedirman|Indonesia)
Salsabil Rahmadina (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Purwokerto, 53123|Universitas Jenderal Soedirman|Indonesia)
Irmanto Irmanto (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Purwokerto, 53123|Universitas Jenderal Soedirman|Indonesia)
Amin Fatoni (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Purwokerto, 53123|Universitas Jenderal Soedirman|Indonesia)
Suwandri Suwandri (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Jenderal Soedirman, Purwokerto, 53123|Universitas Jenderal Soedirman|Indonesia)
Mudasir Mudasir (Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, 55281|Universitas Gadjah Mada|Indonesia)
Hassan Y Aboul-Enein (Department of Pharmaceutical and Medicinal Chemistry, Pharmaceutical and Drug Industries Research Division, National Research Center (NRC) Dokki, Cairo, 12622|National Research Center (NRC) Dokki|Egypt)



Article Info

Publish Date
15 Nov 2023

Abstract

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%.

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Journal Info

Abbrev

ksa

Publisher

Subject

Chemical Engineering, Chemistry & Bioengineering Chemistry Engineering

Description

urnal Kimia Sains dan Aplikasi (p-ISSN: 1410-8917) and e-ISSN: 2597-9914) is published by Department of Chemistry, Diponegoro University. This journal is published four times per year and publishes research, review and short communication in field of ...