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All Journal INDONESIAN JOURNAL OF PHARMACY Jurnal Penelitian Pendidikan IPA (JPPIPA) Indonesian Journal of Chemistry JSFK (Jurnal Sains Farmasi & Klinis) FITOFARMAKA: Jurnal Ilmiah Farmasi JFIOnline Jurnal Aisyah : Jurnal Ilmu Kesehatan BIOVALENTIA: Biological Research Journal Jurnal Locus Penelitian dan Pengabdian Journal of Applied Agricultural Science and Technology Pharmaceutical Sciences and Research (PSR) Eduvest - Journal of Universal Studies
Hayun Hayun
Departemen Farmasi FMIPA-UI
Aerospace Engineering Agriculture, Biological Sciences & Forestry Automotive Engineering Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Decision Sciences, Operations Research & Management Education Electrical & Electronics Engineering Environmental Science Health Professions Immunology & microbiology Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Veterinary

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Journal : Indonesian Journal of Chemistry

 1 
Ligand Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies of Asymmetrical Hexahydro-2H-Indazole Analogs of Curcumin (AIACs) to Discover Novel Estrogen Receptors Alpha (ERα) Inhibitor Hariyanti Hariyanti; Kusmadi Kurmardi; Arry Yanuar; Hayun Hayun
Indonesian Journal of Chemistry Vol 21, No 1 (2021)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.54745

Abstract

The estrogen receptor alpha (ERα) plays an important role in breast development and pro-proliferation signal activation in the normal and cancerous breast. The ERα inhibitors were potentially active as cytotoxic agents against breast cancer. This study was conducted in order to find Asymmetrical Hexahydro-2H-Indazole Analogs of Curcumin (AIACs) as hits of ERα inhibitor. A training set of 17 selected ERα inhibitors was used to create 10 pharmacophore models using LigandScout 4.2. The pharmacophore models were validated using 383 active compounds as positive data and 20674 decoys as negative data obtained from DUD.E. Model 2 was found as the best pharmacophore model and consisted of three types of pharmacophore features, viz. one hydrophobic, one hydrogen bond acceptor, and aromatic interactions. Model 2 was utilized for ligand-based virtual screening 186 of AIACs, AMACs, intermediates, and Mannich base derivative compounds. The hits obtained were further screened using molecular docking, analyzed using drug scan, and tested for its synthesis accessibility. Fourteen compounds were fulfilled as hits in pharmacophore modeling, in which 10 hits were selected by molecular docking, but only seven hits met Lipinski’s rule of five and had medium synthesis accessibility. In conclusion, seven compounds were suggested to be potentially active as ERα inhibitors and deserve to be synthesized and further investigated.
Synthesis of New Indazole Analogs of Curcumin as Antioxidant and Anti-inflammatory Candidates: An In Vitro Investigation Hariyanti, Hariyanti; Hayun, Hayun; Yanuar, Arry; Azminah, Azminah
Indonesian Journal of Chemistry Vol 24, No 5 (2024)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.82443

Abstract

The development of analog curcumin compounds by modifying the structure of monocarbonyl into an analog indazole of curcumin (AIC) is recognized to have a great potential. Still, only a few reports have been available. Rarely occurring in nature, indazole molecules are typically created through chemical synthesis. Therefore, this study aimed to synthesize six new AIC compounds with a particular focus on testing in vitro antioxidant activity using the DPPH and FRAP methods, as well as anti-inflammatory activity using the protein denaturation method. The results showed that the compounds formed had high anti-inflammatory activity but low antioxidant activity. All synthesis products produced higher anti-inflammatory activity than standard diclofenac sodium and curcumin compounds. Specifically, compound 3a showed the highest anti-inflammatory activity with an IC50 = 0.548 ± 0.062 μM. Therefore, it was concluded that compound 3a has the potential to be further studied for anti-inflammatory activity.
Co-Authors . Harmita A.A. Ketut Agung Cahyawan W Abdul Mun'im Abdul Munim Andika Purnomo Arif Arrahman, Arif Arry Yanuar Ayuningtyas N Putri Azminah Azminah Baitha P Maggadani Baitha Palanggatan Maggadani, Baitha Palanggatan Berna Elya Catur Jatmika, Catur Citra Nur Azizah, Citra Nur Dini Hariria, Dini Fajriati, Annisa Febriyanti, Lilis Fready SIP Gadis Anggraini Harianto Harianto Hariyanti Hariyanti Hasan, Nahrul Hendri, Rifki Anshory Herman Suryadi Kusmadi Kurmardi Kusmardi Kusmardi Lisa N Luh Putu Ratna Sundari Masrijal, Camelia D.P. Meriska Sukandar Mulia Ade Karina Mun'im, Abdul Nafi’ah, Nadya Ismi Nelly D. Leswara Novi Fajar Utami Nurul Amalina Rukmana, Taufiq Indra Setiajid, Muhammad Aditya Setiajid, Muhammad Aditya Sherly Meilianti, Sherly Siburian, Eva Sutriyo Sutriyo, Sutriyo Syamsu Nur, Syamsu Ulfah Aunillah, Ulfah Yahdiana Harahap Yahdiana Harahap Yenti, Yenti Zakaria, Mohamad Rahmatullah Zarkasih, Lutfhi