Marine derivatives prevent wMUS81 in silico studies

The winged-helix domain of the methyl methanesulfonate and ultraviolet sensitive 81 (wMUS81) is a potential cancer drug target. In this context, marine fungi compounds were indicated to be able to prevent wMUS81 structure. The work was established via molecular docking, molecular dynamics (MD), and replica exchange molecular dynamics (REMD) simulations. The binding free energy of ligands to wMUS81 was revealed using perturbation simulations. Eight compounds such as D197 (Tryptoquivaline U), D220 (Epiremisporine B), D67 (Aspergiolide A), D153 (Preussomerin G), D547 (12,13-dihydroxyfumitremorgin C), D152 (Preussomerin K), D20 (Marinopyrrole B), and D559 (Fumuquinazoline K) were indicated that they are able to prevent the conformation of wMUS81 via forming a strong binding affinity to the enzyme. The electrostatic interaction is the dominant factor in the binding process of ligands to wMUS81. The residues Trp55, Arg59, Leu62, His63, and Arg69 were found that they frequently form nonbonded ...