DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)

Mohammadi, Marziyeh; Alirezapour, Fahimeh; Khanmohammadi, Azadeh

doi:10.1007/s00214-021-02813-1

Cited by 19 publications

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“…It is applied in combination with other antituberculosis drugs, such as isoniazid, thiacetazone, and streptomycin [2]. PAS inhibits the folic acid synthesis and is the second antibiotic useful in the treatment of tuberculosis after streptomycin [3]. In 1948, researchers demonstrated that combined treatment with streptomycin and PAS was superior to either drug alone, and established the principle of combination therapy for tuberculosis [4].…”

Section: Introductionmentioning

confidence: 99%

Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules

Khanmohammadi¹

2023

Copper - From the Mineral to the Final Application

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In this chapter, the influence of non-covalent interactions on the complexes formed by the various biomolecules (mesalazine, para-aminosalicylic acid, acetaminophen, psoralen, and methyl salicylate) with the Cu2+ cation is investigated using the density functional theory (DFT) method. Since the interactions involving aromatic rings are crucial binding forces in chemical systems, this is exciting research trying to understand and control the effect of non-covalent interactions responsible for complicated functions in nature. Herein, the calculations are performed in the gas phase and water solvent. The results show that the absolute amounts of energy are reduced by going from the gas phase to the solution. The topological properties of the electron density and the values of charge transfer are evaluated by the Bader theory of atoms in molecules (AIM) and the natural bond orbital (NBO) analysis, respectively. These results are useful for understanding the role of the drug-receptor interactions in the complexes. The electronic descriptors are also important factors in forming a charge-transfer complex between cation and biological target. The results of this study that are ubiquitous in biological systems may be useful for the design and synthesis of a variety of supramolecular complexes with the desired properties.

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Section: Introductionmentioning

confidence: 99%

Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules

Khanmohammadi¹

2023

Copper - From the Mineral to the Final Application

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Green synthesis and theoretical study of new 1,3,4‐oxadiazoles: Application of Cu/Fe₃O₄@MWCNT magnetic nanocomposites

Ezzatzadeh,

Mohammadi,

Ghambarian

et al. 2023

Applied Organom Chemis

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Cu/Fe3O4@MWCNT magnetic nanocomposites (MNCs) as an effective catalyst was promoted producing of novel derivatives of 1,3,4‐oxadiazols in high yields. These new compounds were synthesized by using multicomponent reaction of ninhydrins, diamines or hydroxyamines, ester of acetylene with electron deficient, α‐haloketones, hydrazoyl chloride, and synthesized nanocatalyst in aqueous media. It should be mentioned that the high performance of nanocatalyat was synthesized by using water extract of Petasits hybridus leaves, which was utilized in these reactions for many times to confirm the reusability of nanocatalyst. The antioxidant property of new synthesized 1,3,4‐oxadiazols is owing to having NH group which was evaluated by two procedures named diphenyl‐picrylhydrazine (DPPH) radical trapping and Ferric ions (Fe3+) reducing potential (FRAP) experiment. Also, the antimicrobial activity of new generated 1,3,4‐oxadiazols was evaluated by disk distribution process utilizing two kinds of Gram‐negative bacteria and Gram‐positive bacteria, proving bacterial growth was stopped by using of these compounds. This employed procedure for preparation of 1,3,4‐oxadiazols derivatives conveys benefits including reaction with low time, products with high yields, and possibility of separating catalyst and products using an easy procedure.

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One pot multicomponent reaction of curcumin: Green synthesis of novel 1,4‐dihydropyridine‐2,3‐dicarboxylates

Motamed,

Larijani,

Pournamdari

et al. 2024

Journal of Heterocyclic Chem

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In this research, investigation of one‐pot multicomponent reactions of (1E,6E)‐1,7‐bis(4‐hydroxy‐3‐methoxyphenyl)hepta‐1,6‐diene‐3,5‐dione (curcumin), primary amines, and activated acetylenic compounds in an aqueous medium at room temperature in the presence of catalytic amounts of silica‐coated magnetic nanoparticles functionalized by iminodiacetic acid‐copper (Fe3O4@SiO2/IDA‐Cu) was studied which was produced 1,4‐dihydropyridine‐2,3‐dicarboxylate in high yields. The advantages of this procedure were easy separation of products and catalyst, high yields of products, reusability of synthesized catalyst, and good rate of reactions.

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DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)

Cited by 19 publications

References 57 publications

Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules

Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules

Green synthesis and theoretical study of new 1,3,4‐oxadiazoles: Application of Cu/Fe₃O₄@MWCNT magnetic nanocomposites

One pot multicomponent reaction of curcumin: Green synthesis of novel 1,4‐dihydropyridine‐2,3‐dicarboxylates

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DFT calculation of the interplay effects between cation–π and intramolecular hydrogen bond interactions of mesalazine drug with selected transition metal ions (Mn+, Fe2+, Co+, Ni2+, Cu+, Zn2+)

Cited by 19 publications

References 57 publications

Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules

Investigation of Non-Covalent Interactions of Copper (II) Complexes with Small Biomolecules

Green synthesis and theoretical study of new 1,3,4‐oxadiazoles: Application of Cu/Fe3O4@MWCNT magnetic nanocomposites

One pot multicomponent reaction of curcumin: Green synthesis of novel 1,4‐dihydropyridine‐2,3‐dicarboxylates

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Green synthesis and theoretical study of new 1,3,4‐oxadiazoles: Application of Cu/Fe₃O₄@MWCNT magnetic nanocomposites