title: Combined virtual screening, MMPBSA, molecular docking and dynamics studies against deadly anthrax: An in silico effort to inhibit Bacillus anthracis nucleoside hydrolase.
abstract: Anthrax is a deadly disease caused by Bacillus anthracis, a dangerous biological warfare agent employed for both military and terrorist purposes. A critical selective target for chemotherapy against this disease is nucleoside hydrolase (NH), an enzyme still not found in mammals. In the current study, we have performed molecular docking and dynamics studies, aiming to propose the new potent inhibitors of B. anthracis NH among National Cancer Institute (NCI) Diversity Set. We also analyzed the principal interactions of proposed compounds with the active site residues of NH and the relevant factors to biological activity. Additionally, the physic-chemical properties of free and inhibitor bound NH were evaluated and discussed. Our data showed that compound NSC79887 is a good candidate to inhibit NH and also for biological tests and further development. Also, ADMET prediction revealed that all physic-chemical parameters are within the acceptable range defined for human use.
authors.affiliation: Department of Biochemistry, Iran Aja University of Medical Science, West Fatemy St, North Karegar Ave, Tehran, Iran.
authors.forename: Masoumeh
authors.initials: M
authors.lastname: Karami
authors.affiliation: Department of Biochemistry, Iran Aja University of Medical Science, West Fatemy St, North Karegar Ave, Tehran, Iran.
authors.forename: Chiya
authors.initials: C
authors.lastname: Jalali
authors.affiliation: Department of Biochemistry, Sanandaj Branch, Islamic Azad University, Sanandaj, Iran. Electronic address: sako.biochem@gmail.com.
authors.forename: Sako
authors.initials: S
authors.lastname: Mirzaie
mesh_terms: D000881:Anthrax / Q000188:drug therapy / Q000517:prevention & control*; D001408:Bacillus anthracis / Q000187:drug effects / Q000201:enzymology*; D001426:Bacterial Proteins / Q000037:antagonists & inhibitors; D020134:Catalytic Domain; D003198:Computer Simulation; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D009699:N-Glycosyl Hydrolases / Q000037:antagonists & inhibitors*
chemical_list: D001426:Bacterial Proteins; D009699:N-Glycosyl Hydrolases
keywords: Bacillus anthracis; Molecular docking and dynamics; Nucleoside hydrolase