Molecular docking anti-melanoma activity of compounds from the alphitonia genus using PLANTS

• Main Authors: Ramadhan, Hafiz, Forestryana, Dyera, Hadi, Ahmad Nur
• Format: Conference Proceeding
• Language: English
• Subjects: Amino acids; Deoxyribonucleic acid; DNA; Drugs; Ligands; Melanoma; Molecular docking; Proteins; Residues; Side effects; Skin cancer; Ultraviolet radiation
• ISSN: 0094-243X; 1551-7616
• DOI: 10.1063/5.0236907

Melanoma is a skin cancer caused by several factors such as exposure to ultraviolet radiation, excessive lifestyle, unhealthy lifestyle, and a history of genetic factors. Those factors cause overexpression of DNA methyltransferase 3B and Melanoma Inhibitor Activity (MIA) proteins significantly stimulate melanoma metastatic. Chemotherapy drugs are the first-line treatment for melanoma, however, the various side effects require serious attention to be addressed, one of which is the search for active compounds derived from plants. This study aims to discover of a new anti-melanoma drug from the Genus Alphitonia with molecular docking to melanoma target proteins compared to native ligands, Cisplatin and Dacarbazine. The method used is exploratory experimental research through an in silico study of thirty compounds from the Alphitonia Genus against DNA methyltransferase 3B (PDB code: 5CIU) and MIA (PDB code: 5IXB) proteins using “PLANTS” software. The results show that three structures of compounds have potential activity against 5IXB protein and twenty potential compounds against 5CIU protein. Compounds that have the greatest potential as anti-melanoma are Alphitonin, Maesopsin, and Uridine because can exceed the docking score of native ligands and anti-melanoma drugs. Alphitonin and Maesopsin have the same amino acid residues interaction with 5IXB’s native ligand, but Alphitonin and Uridine have the most similarities of amino acid residues with 5CIU’s native ligand and anti-melanoma drugs. The conclusion of this in silico study is the compounds from the Genus Alphitonia that have potential as the new anti-melanoma candidate compared to native ligands, Cisplatin and Dacarbazine are Alphitonin, Maesopsin, and Uridine.