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All Journal HAYATI Journal of Biosciences Saintek Perikanan : Indonesian Journal of Fisheries Science and Technology Protobiont: Jurnal Elektronik Biologi Saintifika Jurnal Produksi Tanaman JITEK (Jurnal Ilmiah Teknosains) JFMR (Journal of Fisheries and Marine Research) Jurnal Biologi Tropis Indonesian Journal of Chemistry Floribunda G-Tech : Jurnal Teknologi Terapan Jurnal Abdimas Ilmiah Citra Bakti (JAICB) Bioscientist : Jurnal Ilmiah Biologi Indonesian Community Journal SAINTIFIKA JAMAS: Jurnal Abdi Masyarakat Biosaintifika: Journal of Biology & Biology Education
Dwi Gusmalawati
Biology Department, Faculty Of Mathematics And Natural Sciences, Universitas Tanjungpura
Agriculture, Biological Sciences & Forestry Arts Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Decision Sciences, Operations Research & Management Earth & Planetary Sciences Economics, Econometrics & Finance Education Energy Engineering Environmental Science Health Professions Immunology & microbiology Languange, Linguistic, Communication & Media Law, Crime, Criminology & Criminal Justice Mathematics Mechanical Engineering Medicine & Pharmacology Physics Public Health Social Sciences Veterinary Other

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Journal : Indonesian Journal of Chemistry

 1 
Bioactive Compound Profile and Biological Modeling Reveals the Potential Role of Purified Methanolic Extract of Sweet Flag (Acorus calamus L.) in Inhibiting the Dengue Virus (DENV) NS3 Protease-Helicase Yuli Arif Tribudi; Ayu Tri Agustin; Dian Eka Setyaningtyas; Dwi Gusmalawati
Indonesian Journal of Chemistry Vol 22, No 2 (2022)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.68317

Abstract

Dengue fever is an infectious disease caused by the dengue virus, and there is no yet effective drug to treat this disease successfully. Our study aimed to identify the bioactive compounds of Acorus calamus L. and its potential role in inhibiting dengue virus NS3 protease-helicase. Liquid Chromatography-Mass Spectrometry analyzed phytochemical constituents. Drug-likeness of the predominant compound methanol extract of Acorus calamus L. was investigated through the SWISS ADME server. Complex molecular interactions were investigated by Hex 8.0 docking program and Discovery studio 2016. Our study revealed that the five largest phytochemicals in the extract were acoric acid, acorone, acoradin, acoronene, and calamendiol. All predominant compounds are potent to be developed as drug candidates. Molecular docking results showed that the five compounds bind to the Arg599, Pro291, Lys388, Pro431, and His487 of the dengue virus NS3 protease-helicase, the ligand-binding site that plays an essential role in viral replication. The ligand-protein binding pattern exhibited hydrogen and hydrophobic interactions. The interaction of the acoradin-NS3 protease-helicase complex had the lowest binding energy of -299.7 kcal/mol. In summary, we conclude that Acorus calamus L. extract may have prospects as a drug for dengue virus infection.
Clitoria ternatea Increases Milk Production in Dairy Cows by Inhibiting Dopamine Receptor D2: A Computational Study Leondro, Henny; Hadiani, Dimas Pratidina Puriastuti; Krisnaningsih, Aju Tjatur Nugroho; Lestari, Oke Anandika; Wahyudi, Didik; Gusmalawati, Dwi; Tribudi, Yuli Arif; Prihandini, Peni Wahyu
Indonesian Journal of Chemistry Vol 24, No 4 (2024)
Publisher : Universitas Gadjah Mada

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22146/ijc.92920

Abstract

Dairy cow's milk is a primary commodity in various countries and increasing milk production in dairy cows is crucial. Clitoria ternatea has the potential to enhance milk production in dairy cows. This research aims to analyze C. ternatea's ability to induce milk production in dairy cows by targeting the DRD2 protein. The compounds within C. ternatea were screened for drug-likeness, toxicity, physicochemical properties, and membrane permeability parameters. The DRD2 protein in dairy cattle was modeled using homology modeling. The interaction stability between C. ternatea compounds and DRD2 was analyzed through molecular docking and dynamic using AutoDock Vina and Webgro. The study results revealed that among the 18 compounds, 5 passed the drug-likeness screening: citronellal, alpha-terpinolene, 15-methyxypaysine, allyl-crotyl-zinc, and 9,12-octadecadiynoic. These 5 compounds exhibited low toxicity and demonstrated easy penetration of lipid membranes. Molecular docking results indicated that citronellal and alpha-terpinolene had the lowest binding energy values and were bound to the inhibitor's side. Molecular dynamic simulations also confirmed the stability of the interaction between citronellal and alpha-terpinolene with DRD2. In conclusion, this research suggests that C. ternatea can potentially increase milk production in dairy cows by inhibiting the DRD2 protein, primarily through citronellal and alpha-terpinolene.
Co-Authors Aju Tjatur Nugroho Krisnaningsih Alek Ibrahim Alfariz, Surya Abi Ari Hepi Ari Hepi Yanti Asmita Asmita Aswandi Aswandi, Aswandi Aulia Seto Sandhi Sanova Ayu Tri Agustin Ayu, Masha Crooijmans, Richard PMA Diah Wulandari Rousdy Dian Eka Setyaningtyas Didik Wahyudi Elvi Rusmiyanto Pancaning Wardoyo, Suci Lestari, Mukarlina, Eva Mayasari Firman Saputra Firman Saputra Hadiani, Dimas Pratidina Puriastuti Hakapaa, Adriana Hariyono, Dwi Nur Happy Herlinda, Lira Ikha Safitri Indrasari, Dita Irwan Lovadi Irwan Lovadi Irwan Lovadi Jannati Jannati Jeno Jeno Junardi Junardi Karuwal, Ritha Lusian Kustiati Kustiati Leondro, Henny Lucky Hartanti Maria Ulfah Masha Ayu Mega Sari Juane Sofiana MOCH. FAIZUL HUDA Muhammad Dzaki Fadhkurrahman Muhammad Fajar Muhammad Halim Natsir Muhammad Yuda Putratama Mukarlina Mukarlina - Mukarlina -, Mukarlina Niluh Kharina Asoka Putri Nurgiartiningsih, Veronica Margaretha Ani Oke Anandika Lestari Prihandini, Peni Wahyu Rafdinal Rafdinal Rahmawati Rahmawati Rahmawati, Rahmawati Rikhsan Kurniatuhadi, Rikhsan Risko, Risko Riyandi Riyandi Riza Linda Riza Linda Riza Linda Rodiyati Azrianingsih Sanova, Aulia Seto Sandhi Sari, Aprilianna Putri Zahara Nafsina Luvita Serafinah Indriyani Serafinah Indriyani Serafinah Indriyani Shaddiqah Munawaroh Fauziah Sinay, Hermalina Sitaresmi, Pradita Iustitia Siti Ifadatin Siti Khotimah Siti Komairoh Suci Hikmatul Haq Surya Abi Alfariz Sylvia Windy Tri Rima Setyawati Venia Nur Wahdina - Wahdina - Wahdina -, Wahdina Warsidah Warsidah Warsidah, Warsidah Yuli Arif Tribudi Yuliono, Agus Yunia Efrice Banyo Zainal Abidin Zainal Abidin Zulfa Zakiah