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All Journal JSMARTech : Journal of Smart Bioprospecting and Technology
Fatchiyah Fatchiyah
Department of Biology, Faculty of Mathematics and Natural Sciences, Brawijaya University
Biochemistry, Genetics & Molecular Biology Chemistry Materials Science & Nanotechnology Medicine & Pharmacology Neuroscience

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Virtual Prediction of The Potency of Common Jasmine (Jasminum officinale L.) Bioactive Compounds as Anti-Aging Agents for Natural Sunscreen Fathiyah Nurul Izzah; Dawama Nur Fadlilah; Yohanna Sisilia Grace Sirait; Nandagesta Aurelia Shafa Wagmi; Abdullah Abdullah; Turhadi Turhadi; Fatchiyah Fatchiyah
JSMARTech: Journal of Smart Bioprospecting and Technology Vol. 3 No. 2 (2022): JSMARTech Volume 3, No. 2, 2022
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2022.003.02.73

Abstract

UV exposure causes protein denaturation in the skin, leading to wrinkles and photoaging. Matrix metalloproteinases (MMPs) are enzymes that degrade the matrix and are associated with destruction processes like skin aging. Tyrosinase is the rate-limiting enzyme in the melanin synthesis process. We predict that Jasminum officinale L. bioactive compounds can be used as inhibitors for MMP1, MMP3, and tyrosinase. This study aims to compare the potential of bioactive compounds in Jasminum officinale L. as an inhibitor for the MMP1, MMP3, and tyrosinase receptors to prevent anti-aging. Vanillin, hydroxytyrosol, salicylic acid, 3,4-dihydroxy benzoic acid, oleoside-11-methyl ester, ursolic acid, oleanolic acid, and jasminine were retrieved from PubChem database as ligands, to dock with MMP1, MMP3, and tyrosinase as receptors that were retrieved from RCSB PDB. ADMET analysis was performed using pKCSM. Target-based virtual screening was performed using AutoDock Vina in PyRx. Visualization and interactions of amino acid residues was performed using Biovia Discovery Studio 2021. The complex structure was analyzed by molecular dynamics using the CABS-Flex 2.0 website. The oleoside-11-methyl ester compound has the highest potential as an MMP1 inhibitor, the 3,4-dihydroxy benzoic acid compound has the potential to inhibit MMP3, and hydroxytyrosol has the potential to inhibit tyrosinase involved in skin aging because it has low toxicity, highest binding affinity, and low fluctuations based on RMSF values in molecular dynamics simulations. Thus, this study indicated that bioactive compounds in common jasmine (Jasminum officinale L.) can be used as a candidate for organic sunscreen.
Inhibition of Antibacterial Bioactive Compounds from Awar-Awar (Ficus septica Burm, F.) Leaves for Methicillin Resistant Staphylococcus aureus (MRSA) Infection: an In Silico Study Friska Amanda Nurlailiyah; Ni Putu Alira Kinanti Febrina Putri; Siti Saidah Qurrotul A’yun; Sofia Nur Cahyani; Aneila Maritza Larasati; Victor Alvianoes Guterez Hose; Fatchiyah Fatchiyah
JSMARTech: Journal of Smart Bioprospecting and Technology Vol. 4 No. 1 (2023): JSMARTech Volume 4, No. 1, 2023
Publisher : JSMARTech

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.21776/ub.jsmartech.2023.004.01.32

Abstract

Methicillin resistant Staphylococcus aureus (MRSA) is a type of Staphylococcus aureus infection that can increase the patients’ number with prevalence variation in each country. Methicillin resistant Staphylococcus aureus (MRSA) can be treated by inhibiting the activity of the BlaR1 transducer protein as an MRSA sensor against transmembrane antibiotics using bioactive compounds. Ficus septica is a local variety that has potential as an antibacterial. In silico study of the bioactive compounds found in Ficus septica can inhibit the synthesis of Staphylococcus aureus cell wall based on molecular docking tests with the control compound is Linezolid as antibiotics. In addition, ADME prediction, binding affinity, and binding site analysis were also performed. The results showed that there were 9 active compounds from Ficus septica leaves which had antibacterial potential and fulfilled Lipinski's rules criteria. Analysis of the binding site indicated that Coumarin compound could bind to the most BlaR1 protein active sites than other bioactive compounds in Ficus septica, including on the Lys526 and Thr527 active sites. Based on interaction analysis, it can be concluded that the Coumarin compounds of Ficus septica leaves can provide a therapeutic effect that can fight MRSA infection which can be proven by in vitro tests.
Co-Authors Abdullah Abdullah Aneila Maritza Larasati Dawama Nur Fadlilah Fathiyah Nurul Izzah Friska Amanda Nurlailiyah Nandagesta Aurelia Shafa Wagmi Ni Putu Alira Kinanti Febrina Putri Siti Saidah Qurrotul A’yun Sofia Nur Cahyani Turhadi Turhadi Victor Alvianoes Guterez Hose Yohanna Sisilia Grace Sirait