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A Quantum Chemical Investigation on the Antioxidant Activity of Licoisoflavone Derivatives

Chinese Journal of Structural Chemistry 2013年第9期32卷 1404-1414页

作者： malihe najafi MEYSAM najafi MOHAMMAD najafi Department of Mathematics Anar Branch Islamic Azad University

In this paper,21 substituents with various electron donating and electron withdrawing characters were placed in the available positions of Licoisoflavone in order to study their effect on the three O–H bond dissociation enthalpies and ionisation potential via DFT/B3LYP *** show that the B-ring is more important than the A-ring from the BDE and IP point of view because the radical structure formed after hydrogen atom abstraction from the 4-OH group can be stabilized by the resonance between the three *** results show that intramolecular hydrogen bonding effects are able to considerably stabilize the parents and *** NBO analysis results also confirmed the intramolecular hydrogen bond *** formation of strong intramolecular hydrogen bonds and suitable spin density distributions in several radicals result in low BDE and IP *** calculated BDE and IP values have been correlated with Hammett *** found dependencies are suitably linear,which can be important for the synthesis of novel antioxidants based on Licoisoflavone.

关键词： antioxidant licoisoflavone hydrogen Bond substituent effect

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Optimal control homotopy perturbation method for cancer model

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International Journal of Biomathematics 2019年第3期12卷 79-90页

作者： malihe najafi Hadi Basirzadeh Department of Mathematics Faculty of Mathematical Sciences and Computer Shahid Chamran University of Ahvaz Ahvaz Iran

In this paper, we introduced the optimal control homotopy perturbation method (OCHPM) by using the homotopy perturbation method (HPM). Every one, by using of the proposed method, can obtain numerical solutions of mathematical modeling for cancer-immunotherapy. In this paper, in order to prove the preciseness and efficiency of the OCHPM method, we compared the obtained numerical solutions with HPM. The results obtained showed that the OCHPM method is powerful to generate the numerical solutions for some therapeutic models.

关键词： Optimal control homotopy perturbation method cancer immunotherapy epidemic models

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