Structure elucidation, biological evaluation and molecular docking studies of 3-aminoquinolinium 2-carboxy benzoate- A proton transferred molecular complex

Fathima, K. Saiadali; Sathiyendran, M.; Anitha, K.

doi:10.1016/j.molstruc.2018.08.020

Cited by 16 publications

(3 citation statements)

References 46 publications

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“…The crystallographic properties, thermal stability, solvent effects, temperature, concentration of reagent, and other properties of CT complexes have been discussed and described in several reports [19][20][21][22][23][24]. Previously, we have studied the CT interactions of other medications with other receptors, including fluoxetine, haloperidol, trazodone, phenytoin, risperidone, and metoclopramide, in order to better understand the chemistry of diverse drug CT compounds and to gain insight into how these medications behave when donated to a variety of acceptors [25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Spectroscopic and Molecular Docking Analysis of π-Acceptor Complexes with the Drug Barbital

et al. 2022

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The drug barbital (Bar) has a strong sedative–hypnotic effect. The intermolecular charge transfer compounds associated with the chemical reactions between Bar and some π acceptors, such as 2,6-dibromoquinone-4-chloroimide (DBQ), tetracyanoquinodimethane (TCNQ), chloranil (CHL), and chloranilic acid (CLA), have been synthesized and isolated in solid state. The synthesized products have the molecular formulas (Bar–DBQ), (Bar–TCNQ), (Bar–CHL), and (Bar–CLA) with 1:1 stoichiometry based on Raman, IR, TG, 1H NMR, XRD, SEM, and UV-visible analysis techniques. Additionally, the comparative analysis of molecular docking between the donor reactant moiety, Bar, and its four CT complexes was conducted using two neurotransmitter receptors (dopamine and serotonin). The docking results obtained from AutoDockVina software were investigated by a molecular dynamics simulation technique with 100ns run. The molecular mechanisms behind receptor–ligand interactions were also looked into. The DFT computations were conducted using theory at the B3LYP/6-311G++ level. In addition, the HOMO LUMO electronic energy gap and the CT complex’s optimal geometry and molecule electrostatic potential were examined.

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Section: Introductionmentioning

confidence: 99%

Spectroscopic and Molecular Docking Analysis of π-Acceptor Complexes with the Drug Barbital

et al. 2022

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“…Complexation through the CT mechanism enables a long list of applications including studying binding mechanisms of pharmaceutical receptors, studying the pharmacodynamics and thermodynamics of molecules, and anti-inflammatory, antitumor, and antimicrobial studies [ [48] , [49] , [50] , [51] , [52] , [53] , [54] , [55] , [56] , [57] , [58] , [59] , [60] , [61] , [62] , [63] , [64] , [65] , [66] ]. Given the constant increase in the number and types of applications involving CT complexation and the concomitant increase in relevance and attention, extensive research efforts have been dedicated to characterizing the crystallographic, thermodynamic, kinetic, photophysical, and spectral characteristics of CT complexation [ [67] , [68] , [69] , [70] , [71] , [72] , [73] , [74] , [75] , [76] , [77] , [78] , [79] , [80] , [81] , [82] , [83] , [84] , [85] , [86] , [87] , [88] , [89] , [90] , [91] , [92] , [93] , [94] , [95] , [96] , [97] , [98] , [99] , [100] , [101] , [102] , [103] , [104] , [105] , [106] , [107] ,…”

Section: Introductionmentioning

confidence: 99%

Charge-transfer chemistry of azithromycin, the antibiotic used worldwide to treat the coronavirus disease (COVID-19). Part I: Complexation with iodine in different solvents

Adam

Saad

Alsuhaibani

et al. 2021

Journal of Molecular Liquids

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Around the world, the antibiotic azithromycin (AZM) is currently being used to treat the coronavirus disease (COVID-19) in conjunction with hydroxychloroquine or chloroquine. Investigating the chemical and physical properties of compounds used alone or in combination to combat the COVID-19 pandemic is of vital and pressing importance. The purpose of this study was to characterize the charge transfer (CT) complexation of AZM with iodine in four different solvents: CH 2 Cl 2 , CHCl 3 , CCl 4 , and C 6 H 5 Cl. AZM reacted with iodine at a 1:1 M ratio (AZM to I 2 ) in the CHCl 3 solvent and a 1:2 M ratio in the other three solvents, as evidenced by data obtained from an elemental analysis of the solid CT products and spectrophotometric titration and Job's continuous variation method for the soluble CT products. Data obtained from UV–visible and Raman spectroscopies indicated that AZM strongly interacted with iodine in the CH 2 Cl 2 , CCl 4 , and C 6 H 5 Cl solvents by a physically potent n→σ* interaction to produce a tri-iodide complex formulated as [AZM·I + ]I 3 − . XRD and TEM analyses revealed that, in all solvents, the AZM-I 2 complex possessed an amorphous structure composed of spherical particles ranging from 80 to 110 nm that tended to aggregate into clusters. The findings described in the present study will hopefully contribute to optimizing the treatment protocols for COVID-19.

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“…CT interactions are used to study and understand biological processes in the human body (e.g., DNA binding, enzymatic reactions) and the thermodynamics and pharmacodynamics of therapeutic compounds (e.g., mechanism of action, drug delivery) [24] , [25] , [26] , [27] , [28] , [29] , [30] , [31] , [32] . Every year, considerable research efforts are dedicated to producing new CT complexes, investigating their properties (e.g., photophysical, thermodynamic, crystallographic, spectral, kinetic), and determining which factors affect the CT interactions (e.g., type of solvent, time, concentration, temperature) [33] , [34] , [35] , [36] , [37] , [38] , [39] , [40] , [41] , [42] , [43] , [44] , [45] , [46] , [47] , [18] , [48] , [49] , [50] , [51] , [52] , [53] .…”

Section: Introductionmentioning

confidence: 99%

Charge-transfer complexation of TCNE with azithromycin, the antibiotic used worldwide to treat the coronavirus disease (COVID-19). Part IV: A comparison between solid and liquid interactions

Adam

Refat

Altalhi

et al. 2021

Journal of Molecular Liquids

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Structure elucidation, biological evaluation and molecular docking studies of 3-aminoquinolinium 2-carboxy benzoate- A proton transferred molecular complex

Cited by 16 publications

References 46 publications

Spectroscopic and Molecular Docking Analysis of π-Acceptor Complexes with the Drug Barbital

Spectroscopic and Molecular Docking Analysis of π-Acceptor Complexes with the Drug Barbital

Charge-transfer chemistry of azithromycin, the antibiotic used worldwide to treat the coronavirus disease (COVID-19). Part I: Complexation with iodine in different solvents

Charge-transfer complexation of TCNE with azithromycin, the antibiotic used worldwide to treat the coronavirus disease (COVID-19). Part IV: A comparison between solid and liquid interactions

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