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All Journal Journal of Science and Applicative Technology Pharmacy Reports
Liswatini, Putri
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Biochemistry, Genetics & Molecular Biology Chemistry Civil Engineering, Building, Construction & Architecture Earth & Planetary Sciences Engineering Health Professions Immunology & microbiology Materials Science & Nanotechnology Mechanical Engineering Medicine & Pharmacology

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Molecular docking of hybrid coumarin thiazole derivative as anti-breast cancer on VEGFR-2 protein Liswatini, Putri; Rahma, Sophia; Mariska, Putri; Anggraeni, Fibria; Agustin, Desti; Sari, Desi Puspita; Afrian, Mahisa Shzara; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 4 No. 2 (2024): Pharmacy Reports
Publisher : Indonesian Young Scientist Group and UPN Veteran Jakarta

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.51511/pr.76

Abstract

VEGFR-2 is a tyrosine kinase receptor located on cell membranes, originally identified in endothelial cells but also expressed in tumor cells and various cancer types, including breast cancer. In breast cancer, VEGFR-2 expression is upregulated during early stages of primary tumors and invasive metastases, with elevated levels associated with lymph node metastasis and reduced survival outcomes. This computational study evaluated the potential of coumarin-thiazole derivative compounds against VEGFR-2 as anticancer agents using molecular docking analysis. Three coumarin-thiazole hybrid compounds (42a, 54a, and 54b) were assessed for their binding affinity to VEGFR-2, with sorafenib serving as the reference drug. The docking analysis utilized the three-dimensional structure of VEGFR-2 (PDB ID: 2OH4) downloaded from the RCSB Protein Data Bank. Ligand structures were prepared using molecular modeling software and converted to appropriate formats for analysis. Molecular docking was performed using AutoDockTools v.1.5.7, and protein-ligand interactions were visualized using BIOVIA Discovery Studio 2024 software.Method validation using the native GIG ligand yielded a binding energy of -10.88 kcal/mol. The binding energy values for the three test compounds were -9.81 kcal/mol for compound 42a, -12.71 kcal/mol for compound 54a, and -12.77 kcal/mol for compound 54b. Compound 54b demonstrated the strongest binding affinity to VEGFR-2, surpassing the native ligand GIG, the reference drug sorafenib, and the other test compounds. These results indicate that compound 54b represents the most promising candidate for anti-breast cancer therapy through VEGFR-2 targeting, warranting further experimental validation.
Analysis Interaction of Nicotinamide and Ascorbic Acid and Its Derivatives as Active Substances in Skin Lightening Cosmetic Products Hidayati, Pratiwi Al Fitri; Auli, Winni Nur; Aziz, Syaikhul; Zaqia, Lulu; Liswatini, Putri
Journal of Science and Applicative Technology Vol. 9 No. 2 (2025): Journal of Science and Applicative Technology December Chapter
Publisher : Lembaga Penelitian dan Pengabdian Masyarakat (LPPM), Institut Teknologi Sumatera, Lampung Selatan, Lampung, Indonesia

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.35472/jsat.v9i2.2154

Abstract

Ascorbic acid and its derivatives with nicotinamide are often used as skin lightening, anti-aging, and anti-pigmentation agents. Combining these two active substances may increase the risk of instability due to degradation. This research was conducted to determine the effect of nicotinamide concentration on the degradation process of ascorbic acid and its derivatives, and to determine the degradation products formed using liquid chromatography-mass spectrometry (LC-MS). The study was conducted by combining nicotinamide concentrations ranging from 5 to 15 micrograms per milliliter with incubation times of 1, 2, 3, and 24 hours to react with ascorbic acid and its derivatives. The spectral shape and maximum wavelength were analyzed using a UV-Vis spectrophotometer. Samples that showed changes in chemical structure were subsequently analyzed by LC-MS to identify degradation products. The results showed that only the combination of ascorbic acid and nicotinamide shifted the maximum wavelength and generated a new peak at 310 nm after 24 hours of incubation. Nicotinamide can accelerate the degradation process of ascorbic acid. The LC-MS analysis results show that the degradation products formed from the combination of ascorbic acid and nicotinamide samples are dehydroascorbic acid and 3-hydroxy-2-pyrone. These findings highlight the importance of incorporating stabilizing agents into cosmetic formulations containing unstable active ingredients, such as ascorbic acid, to ensure product stability during storage and use.
Co-Authors Afrian, Mahisa Shzara Agustin, Desti Anggraeni, Fibria Anjar Hermadi Saputro Hidayati, Pratiwi Al Fitri Mariska, Putri Rahma, Sophia Sari, Desi Puspita Syaikhul Aziz Winni Nur Auli Zaqia, Lulu