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Enhancing Ionic Conductivity of Carboxymethyl Cellulose-Lithium Perchlorate with Crosslinked Citric Acid as Solid Polymer Electrolytes for Lithium Polymer Batteries Akhiruddin Maddu; Ahmad Sofyan Sulaeman; Setyanto Tri Wahyudi; Abdulloh Rifai
International Journal of Renewable Energy Development Vol 11, No 4 (2022): November 2022
Publisher : Center of Biomass & Renewable Energy, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/ijred.2022.40090

Lithium batteries development are triggered so many efforts in producing electronic devices due to its excellent performance as energy storage systems. One of the appealing points solid polymer electrolytes for developing solid-state lithium batteries. In this study, Solid polymer electrolytes with crosslinked treatment (SPE-C) were prepared from carboxymethyl cellulose-lithium perchlorate (CMC-LiClO4) and citric acid (CA) as a crosslinker via solution casting method. All SPE-C membranes were assembled into lithium battery coin cells. Degree of crosslinked and degradation were measured to observe crosslink formation in SPE-C membranes and confirmed by fourier transform infrared (FTIR), whereas SPE-C in coin cells were characterized by electrochemical impedance spectroscopy (EIS) and linear sweep voltammograms (LSV). The results showed that crosslinked process is successfully obtained with C=O from ester linkage of CA vibration within COO- of CMC for the crosslinking bond formation. The crosslink effect also contributed on enhancing ionic conductivities of SPE-C in coin cells from EIS results. The highest ionic conductivity was obtained in SPE-C2 (1.24×10-7 S/cm) and electrochemically stable in 2.15 V based on LSV measurement. SPE-C2 has good dielectric behavior than the others due to the high ions mobilities for migration process from ion clusters formation, thus it would be useful for further study in obtaining the powerful solid-state lithium polymer batteries.

Phenolic Compound in Garlic (Allium sativum) and Black Garlic Potency as Antigout Using Molecular Docking Approach Ayu Rahmania Lestari; Irmanida Batubara; Setyanto Tri Wahyudi; Auliya Ilmiawati
Jurnal Kimia Sains dan Aplikasi Vol 25, No 7 (2022): Volume 25 Issue 7 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.25.7.253-263

Phenolics, including flavonoids, are bioactive components in garlic in relatively abundant amounts and are present 2–4 times more in black garlic. Both of these compounds are reported to have biological activity, with one of them acting as an antioxidant. However, its ability as an antigout is still not widely reported. Xanthine oxidase, adenine deaminase, guanine deaminase, purine nucleoside phosphorylase, and 5-Nucleotidase II are involved during the production of uric acid and causes gout. This study predicted the potential of the phenolic and flavonoid compounds in garlic and black garlic as antigout in inhibiting five target receptors through a molecular docking approach. Utilizing AutoDock Tools v.1.5.7 for receptor and ligand preparation, AutoDock Vina and AutoDock4 for molecular docking, and LigPlot+ and PyMOL for visualization. About 21 compounds from the phenolic and flavonoid groups were used as test ligands and 16 reference ligands (substrate and commercial). SwissADME predicted the pharmacokinetic parameters. The results showed that apigenin, morin, resveratrol, kaempferol, (+)-catechin, isorhamnetin, and (-)-epicatechin were predicted to have good interactions at each target receptor and had the potential to be developed as candidates for multi-target antigout. Based on the pharmacokinetic parameters, all these compounds had good scores in each, making them feasible to continue in vitro or in vivo trials.

Potential Indonesian Natural Compound as antiviral for COVID-19 targeting the RdRp: In silico Study Zahra Silmi Muscifa; Tony Sumaryada; Laksmi Ambarsari; Setyanto Tri Wahyudi
Molekul Vol 17 No 3 (2022)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2022.17.3.7017

Research related to SARS-CoV-2 drugs is still ongoing. In this initial research, we perform a computational approach on SARS-CoV-2 inhibitors. RNA-dependent RNA polymerase (RdRp) is one of the functional proteins in SARS-CoV-2 that can be a target for drug development, which has an essential function in the viral replication process synthesizing the RNA genome of the virus. This study used the RdRp-Remdesivir complex structure from RCSB with ID PDB 7BV2, with a resolution of 2.5 Å. Currently, Remdesivir is under the clinical trial phase as a Covid-19 drug. In this study, we tested a thousand natural Indonesian compounds used as SARS-CoV-2 RdRp inhibitors obtained from the Indonesian natural compounds database (HerbalDB). The first stage of this computational analysis was pharmacophore modeling structure-based drug design. The natural compounds were analyzed based on their steric and electronic similarities to Remdesivir. A molecular docking simulation was then performed to obtain binding energy and bond stability to produce natural compounds that can inhibit RdRp SARS-CoV-2. The final stage was the molecular dynamics simulation that explored the conformational space of natural compounds and proteins. The ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) test was carried out on the five best compounds to obtain these natural compounds' computational pharmacology and pharmacokinetics. The simulation identified Sotetsuflavone (CID: 5494868) from Cycas revoluta, Grossamide (CID: 5322012) from Cannabis sativa, and 6-Hydroxyluteolin-6,7-disulfate (CID: 13845917) from Lippia nodiflora are the best compounds that can inhibit RdRp SARS-CoV-2. These potential compounds can then be tested in-vitro and in-vivo in the future.

Virtual Screening of Natural Compounds Against Six Protein Receptors Coded by The SARS-CoV-2 Genome Fikry Awaluddin; Irmanida Batubara; Setyanto Tri Wahyudi
Molekul Vol 18 No 1 (2023)
Publisher : Universitas Jenderal Soedirman

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.20884/1.jm.2023.18.1.7884

Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) is the virus that causes Coronavirus 2019 (COVID-19). To date, there has been no proven effective drug for the treatment or prevention of COVID-19. A study on developing inhibitors for this virus is carried out using molecular docking simulation methods. 3CL-Pro, PL-Pro, Helicase, N, E, and M protein were used as protein targets. Autodock Vina, Autodock 4.2, and PSOVina were used in this study. This study aims to obtain a model of ligands interactions of active natural compounds against the receptor protein encoded by the SARS-CoV-2 genome and their free binding energy to propose active compounds from natural products that have potential as a drug for COVID-19. Corilagin (-14,42 kcal/mol), Scutellarein 7-rutinoside (-13,2 kcal/mol), Genistein 7-O-glucuronide (-10,52 kcal/mol), Biflavonoid-flavone base + 3O (-11,88 and -9,61 kcal/mol), and Enoxolone (-6,96 kcal/mol) has the best free energy value at each protein target indicating that the compound has the potential as a viral protein inhibitor for further investigation. This research is limited to computer simulations, where the results obtained are still a prediction.

Enhancing Ionic Conductivity of Carboxymethyl Cellulose-Lithium Perchlorate with Crosslinked Citric Acid as Solid Polymer Electrolytes for Lithium Polymer Batteries Akhiruddin Maddu; Ahmad Sofyan Sulaeman; Setyanto Tri Wahyudi; Abdulloh Rifai
International Journal of Renewable Energy Development Vol 11, No 4 (2022): November 2022
Publisher : Center of Biomass & Renewable Energy, Diponegoro University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.14710/ijred.2022.40090

Lithium batteries development are triggered so many efforts in producing electronic devices due to its excellent performance as energy storage systems. One of the appealing points solid polymer electrolytes for developing solid-state lithium batteries. In this study, Solid polymer electrolytes with crosslinked treatment (SPE-C) were prepared from carboxymethyl cellulose-lithium perchlorate (CMC-LiClO4) and citric acid (CA) as a crosslinker via solution casting method. All SPE-C membranes were assembled into lithium battery coin cells. Degree of crosslinked and degradation were measured to observe crosslink formation in SPE-C membranes and confirmed by fourier transform infrared (FTIR), whereas SPE-C in coin cells were characterized by electrochemical impedance spectroscopy (EIS) and linear sweep voltammograms (LSV). The results showed that crosslinked process is successfully obtained with C=O from ester linkage of CA vibration within COO- of CMC for the crosslinking bond formation. The crosslink effect also contributed on enhancing ionic conductivities of SPE-C in coin cells from EIS results. The highest ionic conductivity was obtained in SPE-C2 (1.24×10-7 S/cm) and electrochemically stable in 2.15 V based on LSV measurement. SPE-C2 has good dielectric behavior than the others due to the high ions mobilities for migration process from ion clusters formation, thus it would be useful for further study in obtaining the powerful solid-state lithium polymer batteries.

Anti-inflammatory and Immunostimulant Therapy with Lactobacillus fermentum and Lactobacillus plantarum in COVID-19: A Literature Review Harry Noviardi; Dyah Iswantini; Sri Mulijani; Setyanto Tri Wahyudi; Tatik Khusniati
Borneo Journal of Pharmacy Vol. 5 No. 3 (2022): Borneo Journal of Pharmacy
Publisher : Institute for Research and Community Services Universitas Muhammadiyah Palangkaraya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.33084/bjop.v5i3.3367

Inflammatory diseases are diseases characterized by inflammatory symptoms. Acute inflammatory disease can cause dysregulation of the inflammatory immune response, thereby inhibiting the development of protective immunity against infection. Among the acute inflammatory disease is COVID-19. The initial viral infection causes the antigen-presenting cells to detect the virus through a phagocytosis mechanism in the form of macrophage and dendritic cells. Lactobacillus fermentum and L. plantarum are gram-positive bacteria potentially serving as immunomodulators caused by inflammation and immune system response. Short-chain fatty acids (SCFA) produced by Lactobacillus can induce immune response through tolerogenic dendritic cells. This probiotic bacterium can induce the production of different cytokines or chemokines. Following the results of in vitro and in vivo tests, L. fermentum and L. plantarum can induce IL-10 release to activate regulatory T-cell and inhibit tumor necrosis factor-α (TNF-α) binding activity of nuclear factor kappa B (NF-κB). Literature review showed that dysregulation of inflammatory immune response disorders due to inflammatory disease could be treated using probiotic bacteria L. fermentum and L. plantarum. Therefore, it is necessary to conduct further studies on the potential of indigenous Indonesian strains of these two bacteria as anti-inflammatory and immunostimulants.

Phytoestrogens Therapy for Osteoporosis Treatment Using Indonesian Medicinal Plants: A Brief Review Sianipar, Rut Novalia Rahmawati; Iswantini, Dyah; Charlena, Charlena; Wahyudi, Setyanto Tri; Prasetyo, Joni
Science and Technology Indonesia Vol. 9 No. 4 (2024): October
Publisher : Research Center of Inorganic Materials and Coordination Complexes, FMIPA Universitas Sriwijaya

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.26554/sti.2024.9.4.949-964

A problematic bone remodeling cycle is known to produce more osteoclasts than osteoblasts, making bones more fragile and this condition shows osteoporosis. In this context, estrogen deficiency in the human body is associated with the regulation of osteoporosis. Therefore, this study aimed to investigate the knowledge about basic concepts of bone, osteoporosis, phytoestrogens, and Indonesian medicinal plants for osteoporosis treatment. Data were obtained from literature on various databases including Science Direct, Wiley Online Library, Scopus, Pubmed, and Google Scholar. Adequate therapy is needed to increase estrogen content and an effective approach is to consume medicinal plants that contain phytoestrogens, which have identical structure and activity to human estrogen (17β-estradiol). The results showed that there were observations comprising in vitro, in vivo, and in silico studies on 18 Indonesian medicinal plants as antiosteoporosis treatments. The Leguminosae or Fabaceae family, which has a significant amount of isoflavones (the primary group of phytoestrogens) was found to dominate as an antiosteoporosis agent. Therefore, the development of phytoestrogens therapy from Indonesian medicinal plants must be implemented for the future treatment of osteoporosis.

Component Discrimination and Anti-skin-aging Potency of Emprit and Red Ginger Essential Oil: Chemometric, Molecular Docking and Molecular Dynamics Study Badrunanto, Badrunanto; Asoka, Shadila Fira; Wahyuni, Wulan Tri; Farid, Muhammad; Wahyudi, Setyanto Tri; Batubara, Irmanida
Jurnal Kimia Valensi Jurnal Kimia VALENSI Volume 9, No. 2, November 2023
Publisher : Syarif Hidayatullah State Islamic University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.15408/jkv.v9i2.32765

Emprit and red ginger essential oils (EOs) are natural sources of antioxidants that have the potential to be used in cosmetics, one of which is as an anti-skin-aging. The aim of this study was to determine the component differences and anti-skin-aging potential of the two EOs. The components were determined by GC-MS, while discrimination was done by chemometric. The potential of the components as the anti-skin-aging were evaluated by molecular docking and molecular dynamics (MD) simulations. A total 66 components were identified in both EOs, where eucalyptol (17.92%) and camphene (15.12%) were the main component in emprit and red ginger, respectively. Chemometric analysis revealed two discriminant clusters highlighting their dissimilarity with germacrene D and α-zingiberene are the key markers for differentiation. The docking and MD simulations were demonstrated the four main components of emprit EO, namely α-curcumene, α-zingiberene, β-bisabolene and β-sesquiphellandrene, have the best docking scores and interact with the enzymes with a relatively stable interaction. AdmetSAR evaluation of the four components has shown good bioavailability and declared safe. This study succeeded in revealing two ginger EOs differences based on their components and demonstrated the emprit ginger EO was more promising as a natural anti-skin-aging agent for further research.

Effect of Mutation of RNA-dependent RNA Polymerase (RdRp) of Hepatitis C Virus on Affinities of Dasabuvir: Computational Study: Pengaruh Mutasi RNA-dependent RNA polymerase (RdRp) pada Virus Hepatitis C terhadap Afinitas Dasabuvir: Kajian Komputasi Arba, Muhammad; Wahyudi, Setyanto Tri
Jurnal Farmasi Galenika (Galenika Journal of Pharmacy) (e-Journal) Vol. 10 No. 1 (2024): (March 2024)
Publisher : Universitas Tadulako

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.22487/j24428744.2024.v10.i1.16613

Hepatitis C Virus (HCV) is one of the infectious diseases that has posed a serious threat to global public health for the past few decades. HCV is an RNA virus that infects the human liver and can lead to chronic liver damage, cirrhosis, and even liver cancer. Treatment for HCV infection has made rapid advancements in recent years, particularly with the development of more effective antiviral drugs. One of the drugs used in HCV therapy is dasabuvir. Dasabuvir is an RNA-dependent RNA polymerase (RdRp) inhibitor that functions to inhibit the replication of the HCV virus. The RdRp enzyme in HCV is represented by NS5B, and dasabuvir specifically targets this enzyme. Several reports have revealed mutations in HCV NS5B due to the use of dasabuvir. This study conducted a computational mutation analysis on NS5B of HCV resulting from dasabuvir usage. The research findings indicate that mutations in the HCV polymerase induced by dasabuvir usage lead to changes in dasabuvir's conformation and binding energy. Some mutations decrease binding energy, such as mutations C316N, C451S, and N411S. However, on the other hand, there are mutations that increase binding energy, such as M414V, A553V, and C445F. The decrease in binding energy is supported by increased hydrogen bonding interactions with Asp318, Gln446, and Tyr448, as well as the formation of new hydrogen bonds, such as hydrogen bonding with Ser288 in C451S and Arg200 in C451S. Meanwhile, the increase in binding energy is supported by decreased binding interactions with Asp318 and pi-pi interactions with Phe193. Hydrogen bonding with Asn291 also decreases, as seen in A553V, and is even lost in C445F. Future work will be devoted for designing new dasabuvir derivatives which having better affinited to NS5B of HCV.

Novel Compounds Design of Acertannin, Hamamelitannin, and Petunidin-3-Glucoside Typical Compounds of African Leaves (Vernonia amygdalina Del) as Antibacterial Based on QSAR and Molecular Docking Kurniawan, Ilham; Ambarsari, Laksmi; Kurniatin, Popi Asri; Wahyudi, Setyanto Tri
Jurnal Jamu Indonesia Vol. 8 No. 2 (2023): Jurnal Jamu Indonesia
Publisher : Tropical Biopharmaca Research Center, IPB University

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.29244/jji.v8i2.326

Antibacterial secondary metabolites such as tannins and their derivatives are found in the Vernonia amygdalina Del. Antibiotic resistance can develop due to overuse, reducing the efficacy of drugs to prevent and treat infections. This research aims to use the Quantitative Structure-Activity Relationship (QSAR) and the semi-empirical method Austin Model 1 (AM1) to design a modified novel compound from African leaves that has improved antibacterial activity. This research includes a descriptor calculation of QSAR using AM1 MOE on typical compounds from African leaves, and calculation results are chosen based on a multilinear regression statistical analysis. The model equation represents the three primary parameters of QSAR, which are electronic, hydrophobic, and steric parameters, which will be used to measure modified compounds. Molecular docking using Autodock Tools (The Scripps Research Institute, USA), and analysis of results of docking Autodock Tools using Discovery Studio 3.5 Client. The best QSAR model obtained is LogEC50 = (0.829 x LogP) - (1,302 x AM1_HOMO) - (0.339 x AM1_dipole) - (5,128 x mr) + (0.145 x vol) - (11,355). The results showed that EC50 prediction of modified hamamelitannin has the best activity with the lowest ΔGbind -9.0 kcal/mol and inhibition constant of 0.249 μM. In summary, the novel compound's design calculation has better antibacterial activity, as indicated by a lower EC50, than fosfomycin or compounds without modification. The modified hamamelitannin compound was found to have better antibacterial activity (prediction EC50 = 0.1933 μM) than the original (experimental EC50 = 145.50 μM).

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