title: Inhibition of DNA Topoisomerase Type IIα (TOP2A) by Mitoxantrone and Its Halogenated Derivatives: A Combined Density Functional and Molecular Docking Study.
abstract: In this study, mitoxantrone and its halogenated derivatives have been designed by density functional theory (DFT) to explore their structural and thermodynamical properties. The performance of these drugs was also evaluated to inhibit DNA topoisomerase type IIα (TOP2A) by molecular docking calculation. Noncovalent interactions play significant role in improving the performance of halogenated drugs. The combined quantum and molecular mechanics calculations revealed that CF3 containing drug shows better preference in inhibiting the TOP2A compared to other modified drugs.
authors.affiliation: Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, Bangladesh; Department of Biochemistry and Molecular Biology, Jahangirnagar University, Dhaka 1342, Bangladesh.
authors.forename: Md
authors.initials: M
authors.lastname: Abu Saleh
authors.affiliation: Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, Bangladesh; Department of Biochemistry and Molecular Biology, Jahangirnagar University, Dhaka 1342, Bangladesh.
authors.forename: Md
authors.initials: M
authors.lastname: Solayman
authors.affiliation: Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, Bangladesh.
authors.forename: Mohammad Mazharol
authors.initials: MM
authors.lastname: Hoque
authors.affiliation: Jubail University College, Department of General Studies, Jubail 31961, Saudi Arabia.
authors.forename: Mohammad A K
authors.initials: MA
authors.lastname: Khan
authors.affiliation: Department of Chemistry, The Scripps Research Institute, 10550 North Torrey Pines Road, MB26, La Jolla, CA 92037, USA.
authors.forename: Mohammed G
authors.initials: MG
authors.lastname: Sarwar
authors.affiliation: Bangladesh Institute of Computational Chemistry and Biochemistry, 38 Green Road West, Dhaka 1205, Bangladesh; Institut Lumière Matière, Université Lyon 1-CNRS, Université de Lyon, 69622 Villeurbanne Cedex, France.
authors.forename: Mohammad A
authors.initials: MA
authors.lastname: Halim
mesh_terms: D000951:Antigens, Neoplasm / Q000737:chemistry*; D001665:Binding Sites / Q000187:drug effects; D004250:DNA Topoisomerases, Type II / Q000737:chemistry*; D004268:DNA-Binding Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry*; D054879:Halogenation; D006801:Humans; D008942:Mitoxantrone / Q000031:analogs & derivatives / Q000737:chemistry* / Q000627:therapeutic use; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D009369:Neoplasms / Q000188:drug therapy*; D000075223:Poly-ADP-Ribose Binding Proteins; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D000951:Antigens, Neoplasm; D004268:DNA-Binding Proteins; D000075223:Poly-ADP-Ribose Binding Proteins; D008942:Mitoxantrone; D004250:DNA Topoisomerases, Type II; C000618811:TOP2A protein, human