Kombucha has an anticancer potency because it has dimethyl 2-(2-hydroxy-2-methoxypropilidine) malonate compound. The research aimed to verify the compound dimethyl 2-(2-hydroxy-2-methoxypropilidine) malonate as an anticancer with the in-silico method, namely the molecular docking approach, drug likeness profile, and ADMET test. The tools used were the PyRx, Discovery Studio Visualizer, Sanjeevini, and pkCSM. The research material consisted of 3D Dimethyl 2-(2-Hydroxy-2-Methoxypropilidine) Malonate and Epidermal Growth Factor Receptor (EGFR). The analysis showed Dimethyl 2-(2-Hydroxy-2-Methoxypropilidine) Malonate is safe for consumption and can suppress cancer cells.
AbstrakKanker serviks menduduki peringkat dua besar penyebab kematian pada wanita dengan jumlah penderita meningkat setiap tahunnya. Kanker ini banyak diakibatkan oleh infeksi human papillomavirus (HPV) dan tipe prevalensi terbesar di Indonesia adalah tipe HPV 16. Vaksin HPV telah dikembangkan dan diproduksi secara komersial, namun perlu dicari alternatif lain vaksin dengan basis gen penyandi E (early) protein.
Human Papillomavirus Type 16 Oncoprotein Genes as the Candidate of Cervical Cancer Vaccine AbstractCervical cancer is the second largest cause of death for Indonesian women, with increasing number of cases every year. This cancer is mostly caused by human papillomavirus (HPV) infection, in which HPV 16 is the most prevalent type in Indonesia. Although HPV vaccine has been developed and commercially available, the other alternative of vaccine based on E (early) gene is required. Genes of E6 and E7 are important oncogenes in the development of cervical cancer. This study was conducted at the Laboratory of Computational Chemistry and Bioinformatics, Universitas Padjadjaran, from December 2015 to February 2016. In this study, the candidates of HPV peptide vaccine were discovered using immunoinformatics method. In silico-analysis of HPV type 16, it was shown gene E7 is not homologous with human genome and it is predicted to have a good affinity with major histocompability complex (MHC). Hence, it was proposed as a potential source of peptide vaccine. It is concluded that he candidates forHPV vaccine from E7 peptides are YMLDLQPET and HVDIRTLEDLLMGTL. [MKB. 2016;48(2):84-91]
The aims of this study were to carry out testing of the early 4 protein of type 16 HPV through immunoinformatics meth-ods in an effort to get the peptide vaccine candidate for cervical cancer. The software used are IEDB-AR, CABSdock and Accelrys Discovery Study 4.5. Based on the analysis that sequence of ami-no acid lysine, leucine, leucine, glycine, serine, threonine, tryp-tophan, proline and threonine (KLLGSTWPT) and the sequence of amino acid tyrosine, tyrosine, valine, leucine, histidine, leucine, cysteine, leucine, alanine, alanine, threonine, lysine, tyrosine, pro-line and leucine (YYVLHLCLAATKYPL) are peptide vaccine can-didate for cervical cancer from the early 4 protein of HPV type 16
The monoterpene compound has been reported to have antiviral activities . This study aimed to test the monoterpene compound in Melaleuca leucadendra to inhibit the SARS-CoV-2 virus. The monoterpenes tested were α-Pinene, β-Pinene, Linalool, α-Terpineol, and Terpinene-4-Ol. The method used was computational through pharmacophore analysis. The indicator for the quality of the compound was the fit score. A fit score of more than 50% indicates a good-quality compound, while a fit score of less than that indicates a poor-quality compound. Based on the analysis results, the monoterpene compound in Melaleuca leucadendra can potentially inhibit the SARS-CoV-2 virus directly through the inhibition of 3C-like protease. The linalool showed a fit score of 55% with interactions of hydrophobic, electrostatic, and hydrogen bonds. All the compounds did not inhibit the metabolic process and were safe, possibly having no side effects based on ADMET analysis.
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