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All Journal Jurnal Ilmu Kefarmasian Indonesia JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Alwi, Ratna Surya
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Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Health Professions Materials Science & Nanotechnology Medicine & Pharmacology Public Health

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IN SILICO STUDY OF ELASTASE ENZYME WITH NAPHTHOQUINONE DERIVATIVES AS LIGAND Farhan, Muhammad Rafiq; Alwi, Ratna Surya; Harahap, Mahyuni; Purwandari, Vivi
JURNAL KIMIA SAINTEK DAN PENDIDIKAN Vol. 7 No. 2 (2023): JURNAL KIMIA SAINTEK DAN PENDIDIKAN
Publisher : Program Studi Kimia - Universitas Sari Mutiara Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51544/kimia.v7i2.4677

Abstract

We simulated 17 molecules classified as Naphthoquinones derivatives with the Enzyme Elastase to observe data regarding energies produced after bonding. These 17 Molecules were Eleutherin, Isoeleutherin, Elacanacin, Eleutherinone, Eleutherol A, Eleutherol B, Eleutherol C, Eleuthinones B, Eleuthinones C, Eleutherine A, Eleutherine B, Eleutherine C, Eleutherine D, Eleutherine E, Eleutherine F, Eleutherine G, Eleucanainones A. To prepare the ligand and protein for docking, we used the Discovery Studio application. For the molecular docking itself, we used the Pyrx application. Regarding interpreting the result, first, we chose the lowest rmsd/ub or rmsd/lb, and then we analyzed the energy result in which the lowest rmsd occurred. The docking results data indicated that all the ligand-enzyme bonding had negative binding affinity energy, but Eleucanainones A produced the lowest energy (Binding Affinity -7.7, mode 1, Rmsd/ub 1.787, Rmsd/lb 3.54), meaning it bound most easily with the enzyme Elastase. This study was only an initial or foundational step and further studies were highly needed for the development of the correlation between the ligands and the enzyme mentioned above.
Enhancing capsaicin solubility in lidocaine-based therapeutic deep eutectic solvents (THEDES): a COSMO-RS predictive study Asma, Nur; Alwi, Ratna Surya; Ramadon, Delly; Mun’im, Abdul
JURNAL ILMU KEFARMASIAN INDONESIA Vol 23 No 2 (2025): JIFI
Publisher : Faculty of Pharmacy, Universitas Pancasila

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35814/jifi.v23i2.1665

Abstract

Capsaicin, a potent analgesic, suffers from poor aqueous solubility and low bioavailability. Therapeutic deep eutectic solvents (THEDES) have emerged as a promising platform to enhance the solubility of poorly soluble drugs. This study employed the conductor-like screening model for real solvents (COSMO-RS) for the in-silico screening of capsaicin solubility in 34 lidocaine-based THEDES, comprising 10 hydrogen bond acceptors (HBAs) and 26 hydrogen bond donors (HBDs) at 1:1 and 1:2 molar ratios. The σ-profiles and σ-potentials of the components were analysed to understand the intermolecular interactions governing solubility. Our predictions revealed a remarkable solubility range from below 1 g/L to over 437 g/L. The betaine-lidocaine (1:1) system was identified as the optimal solvent, achieving a capsaicin solubility of 437.47 g/L at 333.15 K, attributed to betaine's zwitterionic nature facilitating multifaceted hydrogen-bonding. Small polyols like ethylene glycol also performed excellently. A consistent enhancement in solubility was observed in HBD-rich (1:2) compositions and with increasing temperature. Molecular interaction analysis confirmed a robust network of conventional and non-conventional hydrogen bonds within the optimal betaine-lidocaine-capsaicin system. This work demonstrates the power of COSMO-RS as a rational design tool for formulating high-loading THEDES-based drug delivery systems, with betaine-lidocaine emerging as a top candidate for advanced capsaicin topical formulations.
Co-Authors Farhan, Muhammad Rafiq Harahap, Mahyuni Mun’im, Abdul Nur Asma Purwandari, Vivi RAMADON, DELLY