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Zaqia, Lulu
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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 several compounds in Bauhinia thonningii as alfa estrogen receptor inhibitors in breast cancer Zaqia, Lulu; Alhestha, Salsabila Zahra; Rahmadini, Celina Fadila; Kusumawati, Maiya; Dhiya, Syifa Nasywa; Andriani, Wellen Putri; Azzahra, Zeta Agustri; Auli, Winni Nur; Saputro, Anjar Hermadi
Pharmacy Reports Vol. 3 No. 3 (2023): 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.70

Abstract

Compounds contained in Bauhinia thonningii have been proven in vitro to have anti-breast cancer effects. This research was carried out to validate in silico the compounds contained in Bauhinia thonningii. The molecular docking process begins with the ER target protein alpha (PDB id: 2BJ4) downloaded from the web http://www.rcsb.org/. After that, validation was carried out on natural ligands and target proteins using AutodockTools (Autodock 4.2 and Autogrid). Continued with optimization of the compounds to be tested, namely 6,8-Di-C-methyl kaempferol 3,7-dimethyl ether; 6-C-Methylquercetin-3,4'-dimethylether; Quercetin‑3‑O‑α‑L‑rhamnopyranoside and Tamoxifen as a positive control was downloaded at https://molview.org/ then geometrically optimized using Avogadro then docked with the target protein ER-α. Obtained bond energy results between natural ligands, 3 test compounds and 1 control compound 4-HYDROXYTAMOXIFEN; 6,8-Di-C-methyl kaempferol 3,7-dimethyl ether; 6-C-Methylquercetin-3,4'-dimethylether ;Quercetin-3–O-α-L-rhamnopyranoside and tamoxifen were -11.32,-6.07, -7.26,-8.88, -10.33 kcal/mol. If we look at the smallest bond energy, it is found that the compounds that have the greatest potential when sorted are the natural ligand, positive control, Quercetin‑3‑O‑α‑L‑rhamnopyranoside, 6-C-Methylquercetin-3,4'-dimethyl ether and 6,8-Di-C-methyl kaempferol 3,7-dimethyl ether.
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 Alhestha, Salsabila Zahra Andriani, Wellen Putri Anjar Hermadi Saputro Azzahra, Zeta Agustri Dhiya, Syifa Nasywa Hidayati, Pratiwi Al Fitri Kusumawati, Maiya Liswatini, Putri Rahmadini, Celina Fadila Syaikhul Aziz Winni Nur Auli