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All Journal Jurnal Ilmiah Farmasi Farmasyifa Jurnal Riset Farmasi Bandung Conference Series: Pharmacy Jurnal Info Kesehatan
Ratu Choesrina
Program Studi Farmasi, Fakultas Matematika Dan Ilmu Pengetahuan Alam, Universitas Islam Bandung
Biochemistry, Genetics & Molecular Biology Chemistry Dentistry Health Professions Immunology & microbiology Medicine & Pharmacology Public Health

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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 Aghnia Nurzahra Ananda Rizkita Najla Cahyadi Annas Tasya Pertiwi Atiqoturrohmaniyyah Aulia Fikri Hidayat Daifa Ermanda Mawali Dieni Mardliyani Difani Armandita Khoerunnisa Fetri Lestari Fetri Lestari Gita Cahya Eka Darma Isti Elvina Azzahra Jasmine Ayu Diningrum Kaamilah Naadiyah Lanny Mulqie Luzhny Azzahra Marshanda Reiya Hanafiah Meicia Lutfiah Ivanca Mufliha Dzan Nuroyni Muhamad Erza Ardhana Muhammad Fajar Nabila Fitri Handayani Nabila Nur Latifa Nadya Nurjanah Novara Rahmania Zahwa Nurmala Nurmala Rahma Nurillah Hikmat Raihan Hafidz Fachrizal Resti Fauziyah Shelsa Berliana Yudita Siti Hazar Siti Hazar Siti Winda Munawwaroh Siti Zainab Sri Peni Fitrianingsih Suwendar Syarifah Hasanah Taufik Muhammad Fakih Umi Yuniarni Yuan Vani Puspita Rachma