Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl4 Solutions

doi:10.1007/s40242-022-1475-5

高等学校化学研究 ›› 2022, Vol. 38 ›› Issue (6): 1414-1424.doi: 10.1007/s40242-022-1475-5

Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl₄ Solutions

MOHAMMADI Marziyeh¹, MAHINIAN Maryam¹, KHANMOHAMMADI Azadeh²

1. Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P. O. Box:77176, Rafsanjan, Iran;
2. Department of Chemistry, Payame Noor University, P. O. Box:19395-3697, Tehran, Iran

收稿日期:2021-12-09 出版日期:2022-12-01 发布日期:2022-12-06
通讯作者: MOHAMMADI Marziyeh E-mail:m.mohammadi@vru.ac.ir
基金资助:
This work was supported by the Project of Vali-e-Asr University of Rafsanjan.

Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl₄ Solutions

MOHAMMADI Marziyeh¹, MAHINIAN Maryam¹, KHANMOHAMMADI Azadeh²

1. Department of Chemistry, Faculty of Science, Vali-e-Asr University of Rafsanjan, P. O. Box:77176, Rafsanjan, Iran;
2. Department of Chemistry, Payame Noor University, P. O. Box:19395-3697, Tehran, Iran

Received:2021-12-09 Online:2022-12-01 Published:2022-12-06
Contact: MOHAMMADI Marziyeh E-mail:m.mohammadi@vru.ac.ir
Supported by:
This work was supported by the Project of Vali-e-Asr University of Rafsanjan.

摘要/Abstract

摘要： The present research employs density functional theory(DFT) computations to analyze the structure and energy of complexes formed by psoralen drug with alkali(Li⁺, Na⁺, K⁺) and alkaline earth(Be²⁺, Mg²⁺, Ca²⁺) metal cations. The computations are conducted on M06-2X/aug-cc-pVTZ level of theory in the gas phase and solution. The Atoms in Molecules(AIM) and natural bond orbital(NBO) analyses are applied to evaluating the characterization of bonds and the atomic charge distribution, respectively. The results show that the absolute values of binding energies decrease with going from the gas phase to the solution. Furthermore, the considered complexes in the water(as a polar solvent) are more stable than the CCl₄(as a non-polar solvent). The DFT based chemical reactivity indices, such as molecular orbital energies, chemical potential, hardness and softness are also investigated. The outcomes show that the considered complexes have high chemical stability and low reactivity from the gas phase to the solution. Finally, charge density distributions and chemical reactive sites of a typical complex explored in this study are obtained by molecular electrostatic potential surface.

关键词: Psoralen, Cation-π, Density function theory(DFT), Atoms in Molecules(AIM), Natural bond orbital(NBO)

Abstract: The present research employs density functional theory(DFT) computations to analyze the structure and energy of complexes formed by psoralen drug with alkali(Li⁺, Na⁺, K⁺) and alkaline earth(Be²⁺, Mg²⁺, Ca²⁺) metal cations. The computations are conducted on M06-2X/aug-cc-pVTZ level of theory in the gas phase and solution. The Atoms in Molecules(AIM) and natural bond orbital(NBO) analyses are applied to evaluating the characterization of bonds and the atomic charge distribution, respectively. The results show that the absolute values of binding energies decrease with going from the gas phase to the solution. Furthermore, the considered complexes in the water(as a polar solvent) are more stable than the CCl₄(as a non-polar solvent). The DFT based chemical reactivity indices, such as molecular orbital energies, chemical potential, hardness and softness are also investigated. The outcomes show that the considered complexes have high chemical stability and low reactivity from the gas phase to the solution. Finally, charge density distributions and chemical reactive sites of a typical complex explored in this study are obtained by molecular electrostatic potential surface.

Key words: Psoralen, Cation-π, Density function theory(DFT), Atoms in Molecules(AIM), Natural bond orbital(NBO)

MOHAMMADI Marziyeh, MAHINIAN Maryam, KHANMOHAMMADI Azadeh. Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl₄ Solutions[J]. 高等学校化学研究, 2022, 38(6): 1414-1424.

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Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl₄ Solutions

Theoretical Study of Stability and Electronic Characteristics in Various Complexes of Psoralen as an Anticancer Drug in Gas Phase, Water and CCl₄ Solutions

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