Conformational analysis (geometry optimization) of nucleosidic antitumor antibiotic showdomycin by Arguslab 4 software.
Showdomycin is a naturally maleimide antitumor antibiotic of the C-nucleoside, it inhibits the nucleic acid synthesis in bacteria. Conformational analysis and geometry optimization of showdomycin was performed according to the Hartree-Fock (HF) calculation method by ArgusLab 4.0.1 software. The minimum potential energy is calculated by geometry convergence function by ArgusLab software. The most feasible position for the drug to interact with the receptor was found to be 0.269696 K.cal/mole.
Naz
Afshan
A
Department of Biochemistry, University of Karachi, Karachi-75270, Pakistan.
Bano
Khalida
K
Bano
Farhat
F
Ghafoor
Najaf Abbas
NA
Akhtar
Naheed
N
D000903:Antibiotics, Antineoplastic / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D008968:Molecular Conformation; D021281:Quantitative Structure-Activity Relationship; D012787:Showdomycin / Q000737:chemistry*; D012984:Software
D000903:Antibiotics, Antineoplastic; D012787:Showdomycin