Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage

Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage Publisher

Ghiasi R¹ ; Valizadeh A²

Source: Results in Chemistry Published:2023

Abstract

The interaction between a cycloplatinated thiosemicarbazone as antitumor and antiparasitic agents with B12N12 nano-cage using LC-wPBE functional was investigated at this study. This study was carried out in gas and solution phases. Effects of solvent on the interaction energy and dipole moment values were analyzed at designed system. Extended transition state-natural orbitals for chemical valence (ETS-NOCV) along with energy decomposition analysis (EDA) illustrated deep insights into the interaction nature and strength. The charge decomposition analysis (CDA) was used for demonstrating of the fragment charge transfer between two fragments. The interaction between drug and B12N12 nanocage was strong, especially at polar solvents. © 2023 The Author(s)

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Alireza Foroumadi (2)

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Style	Citing Format
MLA	Ghiasi R, Valizadeh A. "Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage." Results in Chemistry, vol. 5, no. , 2023, pp. -.
APA	Ghiasi R, Valizadeh A (2023). Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage. Results in Chemistry, 5(), -.
Chicago	Ghiasi R, Valizadeh A. "Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage." Results in Chemistry 5, no. (2023): -.
Harvard	Ghiasi R, Valizadeh A (2023) 'Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage', Results in Chemistry, 5(), pp. -.
Vancouver	Ghiasi R, Valizadeh A. Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage. Results in Chemistry. 2023;5():-.
BibTex	@article{ author = {Ghiasi R and Valizadeh A}, title = {Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage}, journal = {Results in Chemistry}, volume = {5}, number = {}, pages = {-}, year = {2023} }
RIS	TY - JOUR AU - Ghiasi R AU - Valizadeh A TI - Computational Investigation of Interaction of a Cycloplatinated Thiosemicarbazone As Antitumor and Antiparasitic Agents With B12n12 Nano-Cage JO - Results in Chemistry VL - 5 IS - SP - EP - PY - 2023 ER -

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