نوع مقاله : مقاله علمی پژوهشی
نویسندگان
دانشکده شیمی، دانشگاه سمنان، سمنان، ایران
چکیده
کلیدواژهها
موضوعات
عنوان مقاله [English]
نویسندگان [English]
In recent years, two infectious viral diseases, Corona and Monkeypox, and preparation of compounds with suitable biological properties as drugs to inhibit these diseases have attracted attention of the medical community and World Health Organization. Phosphoramide compounds with the main O═P—N skeleton are among chemical compounds that have shown appropriate biological and medicinal properties to treat with various diseases such as cancer, hepatitis and corona. In present work, three new phosphoramide compounds including [OCH2C(CH3)2CH2O]P(═O)[NHC6H4(3-F)] (compound 1), [(4-Cl)C6H4O]P(═O)[3-(NH)C5H4N]2 (compound 2) and
[(3-F)C6H4NH]P(═O)[2-(NH)C5H4N]2 (compound 3) were prepared and characterized, and were used as model for molecular docking simulation to predict their potential inhibitory against corona (PDB IDs: 6LU7 and 6M03) and monkeypox (4QWO and 8CER) viruses. Obtained results show that the studied compounds having relatively high binding affinity with protein receptors of coronaviruse (with binding energies of about 7 kcal/mol) can be effective to control coronavirus. In the case of monkeypox, binding energies of ligand-protein complex (about 8 kcal/mol) illustrate negative values showing a stable and favorable binding connection between target protein with ligand. So, the studied compounds 1 – 3 can be suggested as candidates to inhibit corona and monkeypox viruses.
کلیدواژهها [English]
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