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All Journal Journal of Food and Pharmaceutical Science Jurnal Tumbuhan Obat Indonesia Biology, Medicine, & Natural Product Chemistry Jurnal Biologi Tropis JURNAL FARMASIMED (JFM) ad-Dawaa : Journal of Pharmaceutical Sciences Current Research on Biosciences and Biotechnology Journal of Multidisciplinary Applied Natural Science Sasambo Journal of Pharmacy Journal of Health Science Sinteza Scientica: Jurnal Ilmiah Sains dan Teknologi Journal of Food and Pharmaceutical Sciences Indonesian Journal of Cosmetics Medical Sains : Jurnal Ilmiah Kefarmasian
Arif Setiawansyah
Akademi Farmasi Cendikia Farma Husada
Religion Agriculture, Biological Sciences & Forestry Humanities Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Decision Sciences, Operations Research & Management Economics, Econometrics & Finance Energy Environmental Science Health Professions Immunology & microbiology Industrial & Manufacturing Engineering Materials Science & Nanotechnology Mathematics Medicine & Pharmacology Neuroscience Nursing Physics Public Health Social Sciences Other

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Journal : Sinteza

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Telaah Potensi Antivirus Mitraginin terhadap Protease 3CLpro SARS-CoV-2 dengan Pendekatan Molecular Docking Setiawansyah, Arif; Susanti, Gita; Hidayati, Nurul; Gemantari, Baiq Maylinda; Alrayan, Reza; Hadi, Ismanurrahman; Luthfiana, Dewi; Hasanah, Nurul
Sinteza Vol. 4 No. 2 (2024): August
Publisher : Universitas Hamzanwadi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29408/sinteza.v4i2.25634

Abstract

SARS-CoV-2 is a novel coronavirus identified as a major caused of COVID-19. COVID-19 can be prevented and managed by preventing the SARS-CoV-2 infection through inhibition of SARS-CoV-2 main protease. Mitragynine is one of the major compounds found in Mitragyna speciosa leaves that has the potential to be developed as an anti-COVID-19 agent. This research was implemented to evaluate that potential by observing the molecular interaction of mitragynine with the essential amino acid residues of SARS-CoV-2 3CLpro. The study was undertaken by in silico method via molecular docking approach using Autodock 4.2. The potential of mitragynine in inhibiting the SARS-CoV-2 main protease was justified based on its free binding energy and Ki. The result revealed that mitragynine exhibited a lower free binding energy and Ki than remdesivir with the free binding energy and Ki value of -7.80 kcal/mol dan 1.92 µM dan -7.41 kcal/mol dan 3.72 µM, respectively. This concluded that mitragynine has the potential as a SARS-CoV-2 main protease inhibitor with the affinity was better than remdesivir. However, further in vitro research must be carried out to prove this potential. 
What Solvent is Actually the Best for Extracting Andrographolide? – Computational Evaluation of the Atomic Behavior in Different Solvent Models Setiawansyah, Arif; Khairunnisa, Khairunnisa; Wilsya, Mayaranti
Sinteza Vol. 6 No. 1 (2026): February
Publisher : Universitas Hamzanwadi

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29408/sinteza.v6i1.33127

Abstract

Andrographolide, a bioactive diterpenoid lactone from Andrographis paniculata, exhibits significant anti-inflammatory, antimicrobial, and anticancer properties, making solvent selection critical for optimizing extraction efficiency while preserving bioactivity. This study aimed to identify the optimal solvent for andrographolide extraction through computational evaluation of solvation thermodynamics and electronic properties using density functional theory. Geometry optimization and solvation calculations were performed at the B3LYP/def2-SVP level using the Conductor-like Polarizable Continuum Model (CPCM) in ORCA version 6.0.1 across twelve solvent systems including water, alcohols, aprotic solvents, and non-polar media. Molecular properties including solvation free energy, frontier molecular orbitals, global chemical reactivity descriptors, dipole moment, atomic charge distribution, molecular electrostatic potential, and infrared spectra were systematically analyzed. Results demonstrated that water exhibited the most favorable solvation free energy at -76.64 kJ/mol, superior to all other examined solvents including acetonitrile (-75.30 kJ/mol), methanol (-75.05 kJ/mol), and significantly better than hexane (-33.52 kJ/mol). Water induces optimal dipole moment enhancement to 1.253 Debye while maintaining stable HOMO-LUMO energy gap of 5.009 eV and consistent global reactivity descriptors, confirming preservation of intrinsic chemical properties and bioactivity. Infrared spectroscopic analysis revealed complete structural integrity in aqueous environment. This computational study establishes water as the superior extraction medium for andrographolide based on exceptional thermodynamic favorability, optimal electronic stabilization, maintained molecular stability, and practical advantages including non-toxicity and environmental sustainability.
Co-Authors Agnesia, Agnesia Aliefman Hakim Alrayan, Reza Amanda, Putri Fadillah Amelia, Nanda AMELIA, NUR Baiq Maylinda Gemantari Bal’afif, Farhad Bambang Hernawan Nugroho, Bambang Hernawan Daryono Hadi Tjahjono Dewantara, Jeisen Pajar Dewi Luthfiana Diah Ayu. S Dian Handayani Djajalaksana, Susanthy Doloking, Haeria Dwi Handayani Dyke Gita Wirasisya Enggy Erwansani Erwansani, Enggy Evifani, Dinda Silvia Fendi Fendi FIKA MINATA WATHAN Fong, Siau Friardi Ismed Gita Susanti Gita Susanti, Gita Hadi, Ismanurrahman Hakim, Aditia Rahman Hengki Adi. P Herlina, Santi Ibnu Fadilah Indah Indah Jaya, Farrel Septian Khairunnisa Khairunnisa Khairunnisa Lanang Rachmadi Luthfiana, Dewi maha rani Maharani Maharani, Maharani Maharani, Andi Rani Gustia MAURITZ PANDAPOTAN MARPAUNG Maya Ganda Ratna Meliasi Nora Pratamarta Muh Ikhlas Arsul Muhammad Andre Reynaldi Mutiara, Berkah Nanda Puspita. S Nugraheni Febrianti S Nur Adliani Nurcahya, Salsabila Nurdiana Nurdiana Nurul Hasanah Nurul Hidayati Nweze, Leonard Chinecherem Nyimas Rahma. K Perdana Priya Haresmita Putra, Teguh Adiyas Putri Adelia. M Putri, Stella Anatasya Putri Reza Alrayan Rico Saputra RINA SE SITINDAON Rindi Permata.S Sadaqa, Ebrahim Salsabila, Salwa Salsabilla Nur. C Saputri, Aurya Sephia Panorama Setiawati, Diah Ayu Siregar, Marsintauli Hasudungan Siti Aminah Stevia, Tessa Sukrasno Susianti Susianti Sutopo Hadi Syaiful Bahri Valentina, Febriani Wilsya, Mayaranti Wismayani, Leni Yovi Pranata Yufri Aldi Yulius Evan Christian