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All Journal Journal of Mathematical and Fundamental Sciences Indonesian Journal of Biotechnology UNEJ e-Proceeding Berkala Kedokteran Panrita Abdi - Jurnal Pengabdian pada Masyarakat Universa Medicina JPSCR : Journal of Pharmaceutical Science and Clinical Research JURNAL ILMU KEFARMASIAN INDONESIA Jurnal Abdi: Media Pengabdian Kepada Masyarakat Jurnal Layanan Masyarakat (Journal of Public Service) Jurnal Sains dan Kesehatan Borneo Journal of Pharmacy
Suko Hardjono
Fakultas Farmasi Universitas Airlangga
Agriculture, Biological Sciences & Forestry Humanities Astronomy Biochemistry, Genetics & Molecular Biology Chemistry Decision Sciences, Operations Research & Management Earth & Planetary Sciences Education Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Physics Public Health Social Sciences Other

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Journal : Indonesian Journal of Biotechnology

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Evaluation of N-benzoylthiourea derivatives as possible analgesic agents by predicting their physicochemical and pharmacokinetic properties, toxicity, and analgesic activity Suko Hardjono; Siswandono Siswandono; Rina Andayani
Indonesian Journal of Biotechnology Vol 22, No 2 (2017)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (708.701 KB) | DOI: 10.22146/ijbiotech.27171

Abstract

This study aimed to predict the physicochemical properties, pharmacokinetic properties (ADME), toxicity, and analgesic activity of 30 compounds of N-benzoylthiourea derivatives that are potential analgesic drugs. One of the mechanisms of action of N-benzoylthiourea derivatives is the inhibition of the cyclooxygenase-2 (COX-2) isoenzyme. An in silico test was performed by docking a compound that would predict its activity with the target COX-2 isoenzyme, PDB ID: 1PXX, using the MVD (Molegro Virtual Docker) program. The result of the docking was a form of energy bond indicated by the value of the rerank score (RS), where compounds that had lower RS values were predicted to have a higher activity. The pkCSM and Protox online tools were used to predict various physicochemical properties. Based on the RS values, the N-benzoylthiourea derivatives can be predicted to have lower analgesic activity than diclofenac, the reference ligand. Three of the N-benzoylthiourea derivatives—N-(2,4-bis-trifluoromethyl)-benzoylthiourea, N-(3,5-bis-trifluoromethyl)benzoylthiourea, and N-(3-trifluoromethoxy)-benzoylthiourea—had RS values of -90.82, -94.73, and -92.76,  respectively, suggesting that these compounds were predicted to have analgesic activity relatively similar to diclofenac (RS value = -95.16). Furthermore, the majority of the  N-benzoylthiourea derivatives were predicted to have good pharmacokinetic properties (ADME), and cause relatively low toxicity.
Co-Authors Aguslina Kirtishanti Andayani, Rina Asri Darmawati Bambang Tri Purwanto Burhan Ma’arif Burhan Ma’arif Denis Mery Mirza Dewi Isadiartuti Dian Triwidiandany Diyah, Nuzul Wahyuning Faisal Akhmal Muslikh Herra Studiawan I Gusti Ayu Adhi Aryapatni I NYOMAN WIJAYA Isnaeni isnaeni, isnaeni isnaeni Iwan Sahrial Hamid Juni Ekowati Mangestuti Agil Mangestuti Agil Maria Lucia Ardhani Dwi Lestari Muhammad Yuwono Muhammad Yuwono Muhammad yuwono Muhammad yuwono, Muhammad Yuwono Muhammad Yuwono Noor Erma Nasution Noor Erma Nasution Sugijanto Noorma Rosita Purbosari, Ira Randiman, Sugijanto Sugijanto Reyhan Rahma Samudra Siswandono, Siswandono Sugijanto Sugijanto Sugijanto Sugijanto Randiman Sugijanto, Noor Erma Nasution Noor Erma Nasution Tri Widiandani Tristiana Erawati Virnanda Syafira Hartatiningrum Widji Soeratri Wiwied Ekasari Zulvikar Syambani Ulhaq