The evaluation and comparison of thermo-physical, chemical and biological properties of palladium (II) complexes on binuclear diamine ligands with different anions using the DFT method
Publish place: International journal of Advanced Biological and Biomedical Research، Vol: 7، Issue: 4
Publish Year: 1398
نوع سند: مقاله ژورنالی
زبان: English
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شناسه ملی سند علمی:
JR_IJABBR-7-4_003
تاریخ نمایه سازی: 3 آذر 1398
Abstract:
As cancer is the top killer diseases in the world, the scientists and researchers have been searching the new drugs and remedy methods. Most of the anticancer drugs are organic compounds which were approved by the FDA while metallodrugs are very rare. In the present time, some palladium and rhodium complexes are going to use as anticancer molecules. The palladium (II) complex has higher anticancer activity against different cancer cell that is why the different amine ligands are considered under theoretical study by the method of density functional theory (DFT) to make a new molecule. Some thermo-physical parameter was conducted such as free energy, entropy, dipole moment, binding energy, nuclear energy, electronics energy, the heat of formation. On the other hand, the chemical reactivity properties like occupied Molecular Orbital Highest (HOMO), Lowest Unoccupied Molecular Orbital (LUMO), HOMO-LUMO gap, ionization potential, electronegativity, hardness, softness and electron affinity, and biological properties like charge density, surface area grid, volume, LogP, polarizability, refractivity, molecular mass were calculated using the DFT method. To make comparative biological properties, different anions such as chloride, nitrate, hydroxide, carbonate and sulfate ions were used as homogeneous and heterogeneous adding.
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Authors
Mohammad Jahidul Islam
Department of Physics, European University of Bangladesh, Dhaka-۱۲۱۶, Bangladesh
Md. Nuruzzaman Sarker
Department of Physics, European University of Bangladesh, Dhaka-۱۲۱۶, Bangladesh
Ajoy Kumer
Chemistry, European University of Bangladesh, Dhaka, Bangladesh
Sunanda Paul
Department of Biochemistry and Molecular Biology, University of Chittagong, Chittagong,Hathazari-۴۳۳۴, Bangladesh
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