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All Journal JURNAL KIMIA SAINS DAN APLIKASI Jurnal Pendidikan Kimia Indonesia Jurnal Entropi Biology, Medicine, & Natural Product Chemistry Jurnal Tadris Kimiya Indonesian Journal of Chemistry Chemistry Indonesian Journal of Chemical Research AR-RAZI Jurnal Ilmiah Jurnal Kartika Kimia Jambura Journal of Educational Chemistry Jambura Journal of Chemistry JCER (Journal of Chemistry Education Research) Jurnal Crystal : Publikasi Penelitian Kimia dan Terapannya Acta Chimica Asiana Hydrogen: Jurnal Kependidikan Kimia Indonesian Journal of Pharmaceutical Education Indonesian Journal of Chemistry and Environment JURNAL KIMIA SAINTEK DAN PENDIDIKAN Jurnal Manusia dan Lingkungan Molekul: Jurnal Ilmiah Kimia International Journal of Technology and Education Research International Journal of Education, Vocational and Social Science Algoritma: Jurnal Matematika, Ilmu Pengetahuan Alam, Kebumian dan Angkasa Jurnal Sains dan Kesehatan Damhil: Jurnal Pengabdian kepada Masyarakat Jurnal Pendidikan Kimia, Fisika dan Biologi Konstanta : Jurnal Matematika dan Ilmu Pengelatuan Alam
Akram La Kilo
Universitas Negeri Gorontalo
Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Decision Sciences, Operations Research & Management Earth & Planetary Sciences Education Engineering Environmental Science Immunology & microbiology Languange, Linguistic, Communication & Media Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Public Health Social Sciences Other

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Journal : JURNAL KIMIA SAINS DAN APLIKASI

 1 
Screening of Secondary Metabolite Compounds of Gorontalo Traditional Medicinal Plants Using the In Silico Method as a Candidate for SARS-CoV-2 Antiviral Yuszda K. Salimi; La Ode Aman; Zaenul Wathoni; Netty Ino Ischak; Akram La Kilo; La Alio
Jurnal Kimia Sains dan Aplikasi Vol 25, No 10 (2022): Volume 25 Issue 10 Year 2022
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/jksa.25.10.382-393

Abstract

COVID-19 is a disease that caused a prolonged pandemic in many countries caused by the SARS-CoV-2 virus. This study aims to identify the antiviral potential of secondary metabolites in Gorontalo traditional medicinal plants, which are believed to have the ability to inhibit the main protease protein of this virus. The methods used in this research were molecular docking and molecular dynamic. The main protease proteins for SARS-CoV-2 used based on the homology modeling results were 3V3M and 7TE0. The results of the active compounds in the paxlovid drug were also compared to obtain accurate data comparisons. The validation of the docking method on the 3V3M protein using the natural ligand 0EN revealed an RMSD of 0.75 Å. The RMSD value for validating the 7TE0 protein and natural ligand 4WI was 1.65 Å. The best molecular docking results were obtained using physalin F with a binding affinity of −10.3 kcal/mol for the 3V3M protein and physalin J with a binding affinity of −8.9 kcal/mol for the 7TE0 protein. The outcomes of the molecular dynamic method on the best complexes were determined by examining the value of changes in system energy, changes in system temperature, changes in system pressure, RMSD, RMSF, and bond-free energy (ΔG) of the complex. The standard 0EN ligand had a ΔG of −26.53 kcal/mol, while the standard 4WI ligand had a ΔG of −47.16 kcal/mol. The ΔG of the 3V3M-physalin F and 3V3M-physalin J complexes were respectively −28.22 kcal/mol and −26.62 kcal/mol. The ΔG of the 7TE0-Vitexin 2”-O-gallate and 7TE0-physalin J complexes were found to be −28.08 kcal/mol and −26.62 kcal/mol, respectively. The ΔG produced in paxlovid with complexes 3V3M and 7TE0 was −19.38 kcal/mol and −25.44 kcal/mol, respectively. Physalin F, physalin J, and Vitexin 2”-O-gallate have great potential to become SARS-CoV-2 inhibitor agents. However, in terms of structural stability and binding-active residues, these three compounds do not outperform the active substance in paxlovid.
Studi Kestabilan Zirkonia Terdoping Kation Trivalen melalui Pemodelan Atomistik Akram La Kilo; Triwahyuni S. Umamah; Lukman A. R. Laliyo
Jurnal Kimia Sains dan Aplikasi Vol 22, No 4 (2019): Volume 22 Issue 4 Year 2019
Publisher : Chemistry Department, Faculty of Sciences and Mathematics, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | Full PDF (2640.229 KB) | DOI: 10.14710/jksa.22.4.129-135

Abstract

The aim of this research was to study the stability of the structure of the ZrO2 doped with trivalent oxide Zr1-xMxO2-δ (M = La3+, Nd3+, Sm3+, Eu3+, Gd3+, Y3+, Er3+, Yb3+ and Lu3+ through atomistic modelling and bond valence sum method. Short range potential used in this study was Buckinghams’ potential. Result of geometry optimization at constant pressure shown both cell parameters of ZrO2 was in good agreement with experimental results because of the difference was only 0.11%. Increasing the concentration and the size of substituting dopant of ZrO2 makes the lattice energy of the doped structure was more positive so that the stability of the doped ZrO2 structure decreases. The decrease in the stability of ZrO2 doped with Y3+, Er3+, Yb3+ and Lu3+was smaller than ZrO2 doped with La3+, Nd3+, Sm3+, Eu3+ and Gd3+. BVS results shown that the structure of ZrO2 doped with La3+was not appropriate because it has different value of BVS was more than 0.1
Co-Authors Abas, Ramona Nintias R. Ahmad Kadir Kilo Alberto Costanzo Alberto Costanzo Ambarwati Ambarwati Anita Muhammad Apriani Katili, Yeyen Arsyad, Muhammad Arif M. Arviani Arviani Asisah, Asisah Astin Lukum Bait, Dewimuliawati J. Bambang Prijamboedi Botutihe, Deasy N. Bumulo, Nuraini Christopel, Nelpiani Christopel, Nelpiani D. Mazza D. Mazza, D. Daing, Hardianti Dandi Saputra Halidi Daniele Mazza Daniele Mazza Deasy N Botutihe Deasy Natalia Botutihe Dewi Budi Purwati Dilapanga, Windi Djafar, Yuliyanti Wahab Eka Anggraini Odja Erga Kurniawati Erni Mohamad Fatma Tahir Gonibala, Alfikry Hadis, Sutra S Hendri Iyabu Hendri Iyabu Hidanurhayati, Hidanurhayati Ibrahim, Indriyanti Ika Riyana Tungkagi Ishak Isa Ismunandar Ismunandar Jafar La Kilo Julhim S Tangio Julhim S. Tangio K. Salimi, Yuszda Kadir Kilo, Ahmad Kadir, Ahmad Kamumu, Isal Kostiawan Sukamto, Kostiawan Kupang, Sri Revayana Kusrini Kusrini La Alio La Alio La Ode Aman Lukman A. R. Laliyo Lukman A.R. Laliyo Maksum, M. Junaidi Mangara Sihaloho Mardjan Paputungan Masrid Pikoli Mian Kau Monoarfa, Zunarti P Muhamad Abdulkadir Martoprawiro Muhammad Taufiq Nur Musa, Selviana Musa, Weny J.A. Najah, Adilla Syahsiyatun Nelpiani Christopel Netty Ino Ischak Netty Ino Ischak Nita Suleman Nur Fadillah Pulukadang Nurhayati Bialangi Opir Rumape Pahrun, Abdul Wahab Patilima, Rusmiyati Ramona Nintias R. Abas Regina Olii Reski Rahmatia Idris Rusmiyati Patilima S. Gani, Melinda Sabihi, Ismail Saleh, Sri Deltalia Salman, Lismawati Saprini Hamdiani Sarmini A Iladat Siti Romla Maspeke Sri Wanti Sappe Subawa, Kadek Suleman Duengo Suryanto Suryanto Tahir, Wawan Triwahyuni S. Umamah Umar, Ahmat Sudir Weny J.A. Musa Weny J.A. Musa Wiwin Rewini Kunusa Wiwiyani, Wiwiyani Yahyu Tanaiyo Yuszda K Salimi Zaenul Wathoni