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All Journal Matematika: Jurnal Teori dan Terapan JURNAL FISIKA Jurnal Riset Kimia Indonesian Journal of Pharmaceutical Science and Technology JSFK (Jurnal Sains Farmasi & Klinis) Jurnal Inovasi Hasil Pengabdian Masyarakat (JIPEMAS) Jurnal Ilmiah Farmasi Farmasyifa Poltekita: Jurnal Pengabdian Masyarakat Jurnal Riset Farmasi Makara Journal of Science Bandung Conference Series: Pharmacy Jurnal Info Kesehatan
Aulia Fikri Hidayat
Universitas Islam Bandung
Biochemistry, Genetics & Molecular Biology Chemistry Computer Science & IT Dentistry Education Health Professions Immunology & microbiology Mathematics Medicine & Pharmacology Nursing Physics Public Health Other

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In Silico Coformer Screening for Mefenamic Acid Cocrystallization Hidayat, Aulia Fikri; Fakih, Taufik Muhammad; Darma, Gita Cahya Eka; Choesrina, Ratu
JURNAL INFO KESEHATAN Vol 22 No 1 (2024): JURNAL INFO KESEHATAN
Publisher : Research and Community Service Unit, Poltekkes Kemenkes Kupang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.31965/infokes.Vol22.Iss1.1375

Abstract

Cocrystallization is a widely used approach to enhance the solubility and dissolution characteristics of poorly soluble drugs. A pharmaceutical cocrystal is a multicomponent system composed of a solid active pharmaceutical ingredient (API) and a coformer, governed by non-covalent interactions. Screening for suitable coformers is essential to obtain an optimal cocrystal for specific drugs. This study aims to determine the drug-coformer interactions to select the most suitable coformer for cocrystal formation using the molecular docking method. Mefenamic acid, classified as a class II drug in the biopharmaceutical classification system (BCS), was used as the model drug. Two-dimensional structures of mefenamic acid (PubChem CID: 4044) and potential coformers were sourced from PubChem. Geometric optimization of all compounds was performed using GaussView 5.0.8 and Gaussian09 with the 3-21G basis set and Density Functional Theory (DFT) B3LYP method. The optimized compounds were prepared by adding hydrogen atoms and calculating Kollman partial charges using AutoDock 4.2. A grid box of size 40 Å × 40 Å × 40 Å was generated, with a maximum radius of 0.375 Å set as the surface distance in each simulation. A hundred conformations were run using the Lamarckian Genetic Algorithm. Interaction types and binding energies were analyzed using VMD 1.9.2 and BIOVIA Discovery Studio 2020 to compare interactions between mefenamic acid and each coformer. The results revealed that most coformer compounds formed interactions with mefenamic acid via hydrogen bonding and π–interactions. Saccharin demonstrated the most optimal interaction with mefenamic acid, with a binding free energy of –3.1 kcal/mol. Saccharin was identified as the most suitable coformer for mefenamic acid cocrystal formation based on the molecular docking study. Further experimental validation of saccharin is recommended to confirm its effectiveness in cocrystallization with mefenamic acid.               
Co-Authors Adryan Fristiohady Almirah Azis Atika Zulfa Karimah Azmi Aziz Bella Khofila Apriliyani Choesrina, Ratu Dewi, Mentari Luthfika Dewi, Mentari Luthfika Dwi Syah Fitra Ramadhan Eliya Febriani Faqih Radina Farha Fadila Fika Nur Hasyaeni Fitrianti Darusman Gita Cahya Eka Darma Gita Cahya Eka Darma Hanifa Rahma Hilda Aprilia, Hilda Indrawati Hannisah Larasati Sofiyandini Lina Jamilah Liza Dzulhijjah Nabila Shofura Mahardhika Nadya Azzahra Nashita Rafawziya Natasya Delarespita Nur Hamida Nuzulfikri, Rizki Prayitno, Robby Putri Aulia Silvana Radina, Faqih Rafika Susun Nursunda Ratih Aryani Ratih Aryani Ratih Aryani Ratnasari Ratu Choesrina Ratu Nabila Afriandini Ridwan Wijaya Rizki Nuzulfikri Robby Prayitno Robby Prayitno Sani Ega Priani Silvi Sandi Putri Soewondo, Budi Prabowo Syafanisa Alifia Rahma Taufik Muhammad Fakih Taufik Muhammad Fakih Toto Winata Wisnuwardhani, Hilda Aprilia Zalfa Hasna Raniah