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All Journal Farmaka Biota: Jurnal Ilmiah Ilmu-Ilmu Hayati Dharmakarya : Jurnal Aplikasi Ipteks Untuk Masyarakat Indonesian Journal of Pharmaceutical Science and Technology The Indonesian Biomedical Journal IDJP (Indonesian Journal of Pharmaceutics) Indonesian Journal of Pure and Applied Chemistry Majalah Farmasetika Pharmacoscript Jurnal Ilmiah Farmako Bahari Jurnal Insan Farmasi Indonesia Indonesian Journal of Biological Pharmacy Journal of Pharmaceuticals and Natural Sciences Jurnal Farmasi Sains dan Terapan (Journal of Pharmacy Science and Practice)
Rusdin, Agus
1Department Of Pharmaceutics And Pharmaceutical Technology, Faculty Of Pharmacy, Universitas Padjadjaran, Sumedang 45363, Indonesia 6Department Of Pharmacy, Faculty Of Sports And Health, Universitas Negeri Gorontalo, Gorontalo 96128, Indonesia
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STUDI IN SILICO SENYAWA BIOAKTIF DALAM DAUN ZAITUN (Olea europaea L.) SEBAGAI ACE INHIBITOR DALAM HIPERTENSI Rizal Alya Izzati Zhafira; Putri Salma Chiara; Aisyah Tasza Noor; Ardhita Marshella Dhanu; Rusdin Agus; Fathin Nayla Maymuna; Novitasari Dhania
Pharmacoscript Vol. 7 No. 2 (2024): Pharmacoscript
Publisher : Lembaga Penelitian dan Pengabdian Masyarakat, Universitas Perjuangan Tasikmalaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.36423/pharmacoscript.v7i2.1763

Abstract

Daun zaitun (Olea europaea L.) telah diketahui memiliki efek penurunan tekanan darah dengan salah satu mekanismenya ialah mempengaruhi aktivitas angiotensin-converting enzyme (ACE), namun aktivitas molekuler pada enzim tersebut masih belum ditelusuri. Studi ini bertujuan untuk mengevaluasi potensi senyawa metabolit sekunder dari daun zaitun terkait dengan karakteristik fisikokimiawi dan profil ADMET, serta interaksinya terhadap ACE melalui studi komputasi. Berdasarkan Samy et al., 2022, dipilih 10 senyawa daun zaitun yang memenuhi Rule of Five dari beberapa senyawa diteliti serta dievaluasi berdasarkan kaidah Lipinski, profil ADMET, skrining farmakofor, dan penambatan molekul. Berdasarkan hasil studi yang dilakukan, senyawa oleuropein aglikon menunjukkan aktivitas paling potensial terhadap target protein ACE (kode PDB: 3BKL) dengan data nilai ikatan bebas dan konstanta inhibisi paling kecil yaitu -7,73 kkal/mol dan 2,16 µM, serta memiliki interaksi pada residu asam amino HIS A: 513 dan TYR A: 523. Hasil studi ini menambah bukti saintifik terkait pengaruh senyawa bioaktif pada daun zaitun khususnya oleuropein aglikon terhadap protein ACE sehingga berpotensi dalam memberikan efek penurunan tekanan darah.
Catechin from Avocado Seed (Persea Americana Mill.) Potentially Targets Estrogen Receptor-Alpha: Computational-Based Analysis Aulia, Martiza; Rosani, Fahrana; Romadhona, Tarisa Nurafni; Kinanti, Lintang Gusti; Gabriel, Kevin; Rusdin, Agus; Novitasari, Dhania
Biota : Jurnal Ilmiah Ilmu-Ilmu Hayati Vol 10, No 3 (2025): October 2025
Publisher : Universitas Atma Jaya Yogyakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24002/biota.v10i3.10666

Abstract

Avocado seeds (Persea americana Mill.) are known to possess various pharmacological properties, including notable anticancer potential. While preliminary studies have reported the cytotoxic effects of avocado seed extracts on breast cancer cells, there is still a lack of comprehensive research exploring the underlying molecular mechanisms responsible for these effects. This study explores bioactive compounds found in avocado seeds as potential agents targeting estrogen receptor alpha (ERα), a key biomarker in breast and cervical cancers. The investigation employs a range of computational approaches, including the Lipinski Rule of Five, ADME/Tox predictions, pharmacophore screening, and molecular docking analysis. Of the ten tested compounds, seven passed the Lipinski Rule of Five. ADME/Tox analysis revealed that most compounds exhibited adequate human intestinal absorption (HIA), poor blood-brain barrier (BBB) penetration, moderate Caco-2 permeability, and good plasma protein binding (PPB), while some were predicted to be mutagenic or carcinogenic. Pharmacophore modeling yielded an AUC of 0.87, with procyanidin B scoring 45.09 as a hit compound. Molecular docking revealed catechin, hyoscyamine, and atropine had the lowest Gibbs free energy (-5.15, -0.10, -0.07 kcal/mol). Among the compounds, catechin in avocado seed shows the highest potential for development as an ER-targeted anticancer agent.
Studi In Silico Daun Kemangi (Ocimum basilicum Folium) sebagai Antikanker Payudara terhadap ESRα Ichsani, Luthfia Nur; Elvian, Elvian; Zahra, Citra Aulia; Ramdani, Aura Radiatia Sesiani; Aprilio, Kevin; Rusdin, Agus; Mardisanutomo, Harsoning Tyas; Muchtaridi, Muchtaridi
Indonesian Journal of Pharmaceutical Science and Technology Vol 12, No 3 (2025)
Publisher : Indonesian Journal of Pharmaceutical Science and Technology

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.24198/ijpst.v12i3.47530

Abstract

Kanker payudara merupakan penyebab utama kedua kematian akibat kanker pada wanita. Berdasarkan data Global Cancer Observatory tahun 2022, terdapat penambahan 66.271 (16,2%) kasus baru kanker payudara di Indonesia dengan jumlah kematian mencapai 22.598 kasus.  Daun kemangi (Ocimum basilicum Folium) diketahui memiliki berbagai efek farmakologis contohnya antiproliferatif. Namun, hingga saat ini belum diketahui komponen spesifik dalam daun kemangi yang berkontribusi terhadap efek tersebut. Penelitian ini bertujuan untuk mencari senyawa daun kemangi yang berpotensi sebagai pengobatan untuk kanker payudara melalui metode penambatan molekuler. Berdasarkan aturan Lipinski, didapatkan hasil bahwa senyawa apigenin, luteolin, eugenol, cirsimaritin, cirsilineol, carvacrol, spathulenol, asam ursolat, linalool, dan asam rosmarinat memenuhi kriteria sebagai senyawa obat. Melalui studi penambatan molekuler didapatkan hasil cirsimaritin sebagai lead compound dengan energi ikatan sebesar -8.19 kcal/mol yang mendekati afinitas ikatan tamoxifen. Terdapat lima interaksi asam amino pada cirsimaritin yang mirip dengan tamoxifen, yaitu tiga ikatan hidrogen pada GLY A : 521; HIS A : 524; GLU A : 353 serta dua ikatan alkil berupa LEU A : 387 dan ILE A : 424. Hasil penelitian menunjukkan bahwa cirsimaritin memiliki potensi sebagai antikanker payudara melalui penghambatan pada ESR. Penelitian ini diharapkan dapat memberikan informasi dasar untuk pertimbangan modifikasi lanjutan cirsimaritin sebagai kandidat obat yang potensial.
Sinensetin pada Biji Pinang (Areca catechu) sebagai kandidat COX-2 Inhibitor pada Osteoarthritis: Studi In Silico Maharani, Anisa; Nurhaliza, Muthiah; Azzahra, Iqlima; Cindy, Cindy; Gabriel, Kevin; Rusdin, Agus; Novitasari, Dhania
Jurnal Farmasi Sains dan Terapan (Journal of Pharmacy Science and Practice) Vol. 12 No. 2 (2025): October
Publisher : Faculty of Pharmacy, Widya Mandala Surabaya Catholic University, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33508/jfst.v12i2.5756

Abstract

Osteoarthritis (OA) merupakan penyakit peradangan sendi degeneratif akibat kerusakan tulang rawan yang termasuk ke dalam 10 besar penyakit lansia paling umum di Indonesia. COX-2 inhibitor secara selektif menginhibisi aktivitas enzim COX-2 sehingga menimbulkan efek analgesik dan antiinflamasi yang dapat mengurangi rasa sakit pada pasien osteoarthritis.  Berdasarkan penelitian yang telah ada, ekstrak biji pinang berpotensi menurunkan inflamasi sendi lutut. Tujuan dari penelitian ini adalah untuk menemukan kandungan bioaktif dalam biji pinang (Areca catechu) yang potensial sebagai antiinflamasi dan agen terapi baru pada OA melalui pendekatan komputasi secara in silico dengan molecular docking berdasarkan energi ikatan (∆G), konstanta inhibisi (KI), dan interaksi ikatan. Hasil molecular docking menunjukkan senyawa sinensetin memiliki energi ikatan terbaik yaitu -9,52 kcal/mol dan paling mendekati energi ikatan celecoxib yaitu -11,09 kkal/mol. Adapun konstanta inhibisi senyawa sinensetin yaitu 104,30 μM dan interaksi ikatan dengan reseptor COX-2 menunjukkan adanya interaksi ikatan hidrogen ILE A:503; ikatan karbon-hidrogen SER A:339; ikatan pi-sigma VAL A:509; ikatan alkyl VAL A:335, TRP A:373, LEU A:370; ikatan pi-alkyl VAL A:509. Oleh karena itu, sinensetin pada biji pinang berpotensi untuk dijadikan sebagai kandidat antiinflamasi khususnya untuk terapi osteoarthritis.
Uncovering Anti-Obesity Candidates from Robusta Green Coffee: In Silico Evaluation of Bioactive Compounds Targeting PPAR-α Mahardika, Bintang Satrio; Putri, Viona Algesia Fiola; Putri, Yolla Adellia; Jasimah, Jasimah; Gabriel, Kevin; Rusdin, Agus; Novitasari, Dhania
Journal of Pharmaceuticals and Natural Sciences Vol. 2 No. 3 (2025): J. Pharm. Nat. Sci.
Publisher : B-CRETA Publisher (CV. Borneo Citra Kreatama)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.70392/jpns.v2i3.40

Abstract

Obesity arises from a chronic imbalance between energy intake and expenditure, leading to excessive accumulation of body fat. Peroxisome proliferator-activated receptor-alpha (PPARα) plays a key regulatory role in lipid metabolism, particularly in reducing the de novo synthesis of fatty acids. Robusta coffee has been widely consumed as part of the lifestyle, yet scientific evidence for its pharmacological effects is limited. This study aimed to evaluate the molecular interactions between secondary metabolites from Green Bean Coffee Robusta (Coffea canephora P.) and PPARα using in silico approaches. The workflow included screening compounds from C. canephora based on Lipinski’s Rule of Five (RO5) and ADMET predictions, followed by pharmacophore modelling and molecular docking simulations using AutoDock against PPARα (PDB ID: 2P54). All the bioactive constituents in C. canephora met the requirements of RO5, and several metabolites were assessed based on their pharmacokinetic profile and toxicology prediction. Further molecular docking analysis identified 4-ethyl-2-methoxyphenol as the most promising anti-obesity candidate, demonstrating the lowest binding energy (-4.58 kcal/mol) and an inhibition constant of 440.47 µM. The compound formed key hydrogen bonds with amino acid residues ALA333, THR279, CYS276, and CYS275. These findings suggest that 4-ethyl-2-methoxyphenol from Green Bean Coffee Robusta exhibits potential as an anti-obesity agent through its interaction with the PPARα receptor. Further in vitro and in vivo studies are required to validate its pharmacological effects.
Ternary Solid Dispersion Improves Anti-cancer Activity of Alpha-mangostin Against MCF-7 Breast Cancer Cells Budiman, Arif; Yunita, Ellen Nathania; Rusdin, Agus; Marcelino, Jeremy; Amaliah, Salma; Aulifa, Diah Lia
The Indonesian Biomedical Journal Vol 18, No 1 (2026)
Publisher : The Prodia Education and Research Institute (PERI)

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.18585/inabj.v18i1.3938

Abstract

BACKGROUND: Alpha-mangostin (AM) exhibits potent anti-breast cancer activity but its therapeutic effectiveness is constrained due to low aqueous solubility and poor bioavailability. Ternary solid dispersions (TSDs) were developed by adding another excipient to address these challenges. Nevertheless, limited studies have systematically evaluated whether improvements in dissolution and stability achieved through TSD systems are translated into enhanced in vitro cytotoxicity of AM. Therefore, TSD system of AM with Eudragit (EUD) and Poloxamer (POL) was developed, and in vitro cytotoxicity activity was evaluated as a preliminary proof-of-concept in MCF-7 breast cancer cells.METHODS: TSD of AM was prepared by solvent evaporation and characterized by Power X-Ray Diffraction (PXRD), Differential Scanning Calorimetry (DSC), and Fourier Transform Infrared (FT-IR) Spectroscopy. The pharmaceutical properties were evaluated by in vitro dissolution test using a standard paddle apparatus, while physical stability was assessed under two relative humidity environments. The in vitro anticancer efficacy was examined in MCF-7 breast cancer cell using an MTT assay.RESULTS: Amorphization of TSD was confirmed by a halo pattern with PXRD measurements and the absence of an AM melting peak in the DSC curve. FT-IR analysis revealed hydrogen bond interactions between the carbonyl group of AM and EUD/POL protons. TSD system significantly improved the dissolution profile and enhanced cytotoxic effects, reducing cell viability to 1.17% at 16 µg/mL with an IC50 of 7.11 μg/mL (CI 95%: 6.626-7.591).CONCLUSION: The TSD system significantly improved dissolution profile and in vitro cytotoxicity in MCF-7 breast cancer cells, providing proof-of-concept for enhancing the biological performance of AM. KEYWORDS: alpha-mangostin, ternary solid dispersions, dissolution, MCF-7, cytotoxicity
Co-Authors Aeni, Wida Nur Aisyah Tasza Noor Amaliah, Salma Anggi, Joseph Fide Aprilio, Kevin Ardhita Marshella Dhanu Arif Budiman Athaya, Salsabila Aulia, Martiza Aziz, Calista Sasikirana Finola Azzahra, Iqlima Banowati, Nadya Dwi Cahyaningrum, Lydia Christy, Alicia CINDY CINDY Dewi, Humaira Praswatika Dhania Novitasari Diah Lia Aulifa Djamaluddin, Muhammad Ilham Effan Cahyati Junaedi Elvian, Elvian Fakhirah, Maitsa Alya Fatharan, Rahma Haniyyah Fathin Nayla Maymuna Fathin, Nayla Maymuna Fa’aizah Masayu Kyla Fernanda, Frisca Gabriel, Kevin Gin Gin Ginanjar, Gin Gin I Made Joni Ichsani, Luthfia Nur Jasimah, Jasimah Keiichi Motoyama Kinanti, Lintang Gusti Lestari, Mila Ayu Maharani, Anisa Mahardika, Bintang Satrio Mahira, Tsania Marcelino, Jeremy Mardisanutol, Harsoning Tyas Mardisanutomo, Harsoning Tyas Masyithah Sitti MEGANTARA, SANDRA Moulana, Mohammad Zaeni Muchtaridi Muchtaridi Muhammad Fauzi Nasrul Wathoni Nurhaliza, Muthiah Nurjanah, Yuni Nurulaini, Siti Nunung Oktaviana, Lina Putri Salma Chiara Putri, Viona Algesia Fiola Putri, Yolla Adellia Rahmadhani Nabilah Ramdani, Aura Radiatia Sesiani Rizal Alya Izzati Zhafira Romadhona, Tarisa Nurafni Ronny Lesmana Rosani, Fahrana Rubianti, Retno Salsabila, Salma Sari Fiona Puspita Setyowati, Lulu Alya Sugianto, Nada Sekar Martani Suryanto, Rajwa Dwifauza Yunita, Ellen Nathania Zahra, Citra Aulia