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All Journal JURNAL KIMIA SAINS DAN APLIKASI Jurnal Kedokteran Elkawnie Pharmauho: Jurnal Farmasi, Sains, dan Kesehatan Pro Food Lantanida Journal Al-Kimia Acta Pharmaciae Indonesia : Acta Pharm Indo Majalah Farmaseutik Indonesian Journal of Chemistry Jurnal Agrotek UMMat JCES (Journal of Character Education Society) WIDYABHAKTI Jurnal Ilmiah Populer J-Dinamika: Jurnal Pengabdian Kepada Masyarakat Acta Chimica Asiana Amina Lumbung Farmasi : Jurnal Ilmu Kefarmasian SPIN: Jurnal Kimia & Pendidikan Kimia Jurnal Ilmiah Abdi Mas TPB Unram Journal of Multidisciplinary Applied Natural Science Sasambo Journal of Pharmacy INDRA: Jurnal Pengabdian kepada Masyarakat Journal of Molecular Docking Jurnal Pijar MIPA Jurnal Pendidikan dan Pengabdian Masyarakat Molekul: Jurnal Ilmiah Kimia Journal of Tropical Pharmacy and Chemistry
Agus Dwi Ananto, Agus
Universitas Mataram
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Computer Science & IT Economics, Econometrics & Finance Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Physics Social Sciences Other

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Allyl-Modified of Calix[4]resorcinarene Derivatives for HER2 Inhibition Agents: An In Silico Study Fitria, Anggit; Kurniawan, Yehezkiel Steven; Ananto, Agus Dwi; Jumina, Jumina; Sholikhah, Eti Nurwening; Pranowo, Harno Dwi
Journal of Multidisciplinary Applied Natural Science Vol. 5 No. 2 (2025): Journal of Multidisciplinary Applied Natural Science
Publisher : Pandawa Institute

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.47352/jmans.2774-3047.250

Abstract

Breast cancer is one of the deathliest cancer diseases for women, with high mortality cases. Since breast cancer cells overexpressed HER2 receptors, a computerized structure-based screening was conducted to identify potential HER2 inhibitors as an anti-breast cancer agent. This method can investigate the potency of proposed compounds as potential protein inhibitors. Researchers were interested in studying some synthetic macromolecules, i.e., allyl-modified calix[4]resorcinarenes, through in silico studies as HER2 inhibitors using molecular docking studies. Prospective protein-ligand complexes for HER2 inhibition were further investigated by molecular dynamics simulations for 200 ns on different binding pockets. The allyloxycalix[4]resorcinarene derivative (5A) was identified as the most potential HER2 inhibitor through a computational approach, including molecular docking studies and molecular dynamics simulations. The HER2-5A complex was relatively stable during the 200 ns molecular dynamics run. In addition, the hydrogen bonds formed between blind docking and molecular dynamics simulations are almost unchanged for the HER2-5A complex. The HER2-5A formed with two crucial amino acid residues, i.e., Asp845 and Asn850. Moreover, the data of the molecular dynamics simulations of compounds 5A and 2A demonstrate the stability of both complexes in different binding sites of HER2. These computational results are preliminary data for further synthesis and in vitro evaluation.
Unlocking the Potential of Papuan Red Fruit (Pandanus conoideus Lamk): A Comprehensive Exploration of Its Role in COVID-19 Inhibition Through Molecular Docking and Molecular Dynamics Simulation Ananto, Agus Dwi; Pranowo, Harno Dwi; Haryadi, Winarto; Prasetyo, Niko
Indonesian Journal of Chemistry Vol 25, No 3 (2025)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.99486

Abstract

Indonesia's rich flora has long been used in traditional herbal medicine, and scientific research is now confirming the health benefits of these plants. Among them, Papuan Red Fruit is gaining attention for its potential in treating various ailments, including COVID-19, due to its antioxidant and antibacterial properties. This study focuses on using in silico methods to investigate how Papuan Red Fruit might inhibit COVID-19, specifically by targeting the papain-like protease (PLpro), a key protein in viral replication. Molecular docking and molecular dynamics (MD) simulations were used to assess the binding affinity and stability of compounds from the fruit. The compound quercetin 3'-glucoside showed the lowest binding energy, indicating strong interactions with PLpro. MD simulations at 300 K for 100 ns confirmed the stability of the quercetin 3'-glucoside-PLpro complex, revealing hydrogen bonds with residues like GLN169. The simulations showed an average delta RMSD of 0.2702 Å, indicating the complex's stability. Overall, this research highlights the potential of Papuan Red Fruit as a natural treatment for COVID-19, opening the door for further studies in drug development.
Solusi sehat di lahan sempit: edukasi penanaman TOGA mandiri di perkotaan Ananto, Agus Dwi; Muliasari, Handa; Deccati, Rizqa Fersiyana
INDRA: Jurnal Pengabdian kepada Masyarakat Vol. 6 No. 2 (2025): September
Publisher : Universitas Mataram

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29303/indra.v6i2.622

Abstract

Tanaman Obat Keluarga (TOGA) are a valuable local resource that can be cultivated as an alternative approach to maintaining family health independently. However, public knowledge and practical skills related to the types of TOGA and proper cultivation techniques remain limited. This community service program aimed to improve community awareness and skills in cultivating TOGA within household environments. The program was implemented through socialization activities using educational pamphlets, instructional videos, and interactive door-to-door discussions across three target areas: urban settlements, rural villages, and residential complexes. The results demonstrated a significant improvement in participants' knowledge of TOGA varieties. Before the program, only about 40% of participants were familiar with more than five types of TOGA, which increased to 85% after the socialization activities. Furthermore, over 75% of participants could correctly describe the basic steps of TOGA cultivation, and approximately 60% of households had already begun planting TOGA in their yards or using simple containers such as pots and polybags. Evaluation also revealed strong enthusiasm and active involvement, as evidenced by participants' engagement in discussions and their initiative to form small groups for continuous TOGA development. In conclusion, this community service activity successfully enhanced participants' knowledge, skills, and motivation to cultivate TOGA. The program is expected to contribute to long-term community self-reliance in herbal-based health maintenance and foster the establishment of sustainable TOGA communities within local neighborhoods.
In Silico Assessment of GSK-3? Inhibition Activity by Secondary Metabolites of Centella asiatica in the Development of Alzheimer’s Therapy Azariani, Wiwin; Ananto, Agus Dwi; Maulidya, Selvira Anandia Intan
Journal of Tropical Pharmacy and Chemistry Vol. 9 No. 2 (2025): J. Trop. Pharm. Chem.
Publisher : Faculty of Pharmacy, Universitas Mulawarman, Samarinda, Indonesia, 75117, Gedung Administrasi Fakultas Farmasi Jl. Penajam, Kampus UNMUL Gunung Kelua, Samarinda, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.25026/jtpc.v9i2.671

Abstract

Alzheimer’s disease involves excessive activity of glycogen synthase kinase-3? (GSK-3?), leading to tau hyperphosphorylation and neurofibrillary tangle formation. This study evaluated the potential of secondary metabolites from Centella asiatica as GSK-3? inhibitors using in silico molecular docking. The GSK-3? structure (PDB ID: 1Q5K) and ten test compounds were docked using YASARA-structure, with method validation yielding an RMSD of 1.890 Å. Naringin, luteolin, and betulinic acid demonstrated the strongest binding affinities -9.2670, -8.1520, and -7.9730 kcal/mol, surpassing the native ligand. Naringin and luteolin interacted with key ATP-binding residues (Asp133, Tyr134, Val135, Lys85), indicating strong competitive inhibitory potential. These findings suggest that C. asiatica metabolites, particularly naringin and luteolin, are promising natural candidates for GSK-3? inhibitor Alzheimer’s therapy.   Keywords:          Centella asiatica; GSK-3?; Molecular Docking; Alzheimer’s Disease; Secondary Metabolites
Desain Senyawa Turunan Karbamat Sebagai Insektisida Baru Menggunakan Metoda In Silico Agus Dwi Ananto; Mudasir Mudasir; Ria Armunanto
Elkawnie Vol. 3 No. 1 (2017)
Publisher : Faculty of Science and Technology Universitas Islam Negeri Ar-Raniry

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22373/ekw.v3i1.1527

Abstract

Linear equation of QSAR model of insecticidal activity of carbamate derivatives based on atomic charge and hydrofobic, electronic and steric descriptors has been investigated. The descriptors were calculated by semiempirical PM3 method and biological activities of the compound were taken from experiment. The relationship between descriptors and their biological activities was analyzed with multilinear regression analysis.The best linier equation resulted from that analysis is : Log 1/LD 50 = 12,651 + (2,467 qC2) + (2,832 qC4) - (14,089 qC6) - (0,24 qO7) + (0,293 μ) - (0,08 SA (grid)) +(0,041 V)+ (0,141 EH) - (0,303 log P) n = 39 ; r = 0,839 ; adjusted r2 = 0,612 ; SE = 0,355; Fhit/Ftable = 3,443 PRESS=5,188 Based on that model, a new carbamate derivative has been designed which show better predicted activity (log 1/LD50 = 9,79) while the old one (log 1/LD50 = 8,81). This new carbamate insecticide derivative can be synthesized laboratoriccally for the next prove. Key Word:QSAR, Insecticides carbamate, PM3.
Analysis of BKO Content (Antalgin and Dexamethasone) in Herbal Medicine Using Iodimetry Titration and HPLC Method Agus Dwi Ananto; Lalu Undrus Yusditia M. G; Lalu Sanik Wahyu F. A
Elkawnie Vol. 6 No. 1 (2020)
Publisher : Faculty of Science and Technology Universitas Islam Negeri Ar-Raniry

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22373/ekw.v6i1.5428

Abstract

Abstract : Misuse of adding chemical drugs – BKO – into herbal medicines is often done by irresponsible people. The aim is to increase efficacy instantly, to attract consumer interest. BKO, which are often added to herbal medicine, are antalgin and dexamethasone. Antalgin content analysis was carried out quantitatively using the iodimetry titration method by conducting a preliminary test. The dexamethasone content analysis was carried out with qualitative and quantitative methods. The qualitative method was carried out using TLC. The quantitative method was carried out using the HPLC technique. The results obtained for the analysis of antalgin content of 10 samples were obtained two samples of herbal medicine containing antalgin, respectively 0,0749% and 0,1083%. Analysis of the dexamethasone content from 10 samples obtained 5 herbal samples containing dexamethasone respectively 0.0979%, 0.222%, 0.4521%, 0.5131% and 0.2809%. So based on these results, it is necessary to take action from the relevant institution regarding the discovery of the content of BKO in the herbal medicine on the market in Lombok.Abstrak : Penyalahgunaan penambahan bahan kimia obat (BKO) kedalam jamu sering sekali dilakukan oleh oknum yang tidak bertanggung jawab. Hal ini dilakukan dengan tujuan meningkatkan khasiat secara instan, sehingga dapat menarik minat konsumen. BKO yang sering ditambahkan kedalam jamu adalah antalgin dan deksametason. Analisis kandungan antalgin dlakukan dengan cara kuantitatif menggunakan metode titrasi iodimetri dengan melakukan uji pendahuluan. Sedangkan analisis kandungan deksametason dilakukan dengan metode kualitatif dan kuantitatif. Metode kualitatif dilakukan dengan menggunakan KLT. Metode kuantitatif dilakukan dengan menggunakan teknik HPLC. Hasil yang diperoleh untuk analisis kandungan antalgin dari 10 sampel didapat 2 sampel jamu yang mengandung antalgin masing-masing sebesar 0,0749% dan 0,1083%. Analisis kandungan deksametason dari 10 sampel diperoleh 5 sampel jamu yang mengandung deksametason masing masing sebesar 0,0979%; 0,222%; 0,4521%; 0,5131% dan 0,2809%. Sehingga berdasarkan hasil tersebut maka perlu dilakukan adanya tindakan dari instansi terkait perihal masih ditemukannya kandungan BKO dalam sediaan jamu yang beredar di pasaran pulau Lombok.
Co-Authors Agus saputra Anjar Purba Asmara Azariani, Wiwin Baiq Ressa Puspita Rizma Baiq Ressa Puspita Rizma Baiq Sofianti Annisa Candra D Hamdin Candra Dwipayana Hamdin Candra Dwipayana Hamdin Candra Eka Puspitasari Deccati, Rizqa Fersiyana Dian Fathita Dwi Lestari Diantama Hiraswari Rahmadari Diva Almira Dwiki Setyo Nugroho Dyke Gita Wirasisya Erwinayanti, Gusti Ayu Putu Sri Eti Nurwening Sholikhah Evie Kama Lestari Fitria, Anggit Handa Muliasari Handa Muliasari Handa Muliasari Handa Muliasari Handa Muliasari Handa Muliasari Harno Dwi Pranowo I Made Sudarma Iman Surya Pratama Jumina Jumina Kurniawan, Yehezkiel Steven Lalu Aang Robby Dewantara Lalu Husnul Hidayat Lalu Sanik Wahyu F. A Lalu Undrus Yusditia M. G Luh Putu Gina Sri Budiani Maulida Septiyana Maulidya, Selvira Anandia Intan Mudasir Mudasir Muhsinul Ihsan Muhsinul Ihsan Muhsinul Ihsan Muliasari, Handa Muliasari, Handa Murniyati Murniyati Murniyati, Murniyati ndayani, Yayuk Ni Made Detia Suryadnyani Nokman Riyanto Prasetyo, Niko Pratama, Iman Surya Rahmatul Aini, Siti Ria Armunanto Rian Jumawardi Rizqa Fersiyana Deccati Rizqa Fersiyana Deccati Rizqa Fersiyana Deccati Rizqa Fersiyana Deccati Royana Ari Pratiwi Putri Saprizal Hadisaputra Saprizal Handisaputra Siti Rahmatul Aini Sunarwidhi, Anggit Listyacahyani Suryadnyani, Ni Made Detia Syarah Megianti Fahira Virnia Wanda Utami Wahida Hajrin Wahida Hajrin Widayanti Supraba Winarto Haryadi Windah Anugrah Subaidah Yayuk Andayani Yek Zen Mubarok Yohanes Juliantoni Yohanes Juliantoni Yohanes Juliantoni, Yohanes Yuniarthi Dwi Suputri Yuyun Ramdani