Synthesis and spectrophotometric studies of CT complex between 1,2-dimethylimidazole and picric acid in different polar solvents: exploring antimicrobial activities and molecular (DNA) docking

Khan, Ishaat M.; Shakya, Sonam; Islam, Maidul; Khan, Shahbaz; Najnin, Hasina

doi:10.1080/00319104.2020.1810250

Cited by 40 publications

(13 citation statements)

References 42 publications

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“…The most acceptable RMSD value range is <3.0 Å, as low RMSD values indicate superior stability of the system [ 31 ]. Our findings show that the CTcS complex developed a more stable combination than the RisS complex did.…”

Section: Resultsmentioning

confidence: 99%

“…In addition, Leu325, Ala321, Ala108, and Ala176 established π-alkyl interactions while Asp172 formed a halogen (fluorine) interaction [28,29]. The best-docked pose of [(Ris) (PA)]-dopamine revealed that the amino acid residues, including Thr142, Ala185, His393, and Tyr408, formed hydrogen bond interactions, Val115 and Phe389 established π-alkyl interactions, Trp386 established π-sigma, and Cys118 formed a halogen (fluorine) interaction [30,31]. The best-docked pose of the [(Ris) (PA)]-adrenergic receptor interaction revealed that the amino acid residues Val414, Asp206, Asp131, and Ser218 formed hydrogen bond interactions, while Phe398, Phe423, and Cys135 established π-alkyl interactions, and Val132 and Ser214 established π-sigma and halogen (fluorine) interactions, respectively.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

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Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

et al. 2022

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The aim of this study was to assess the utility of inexpensive techniques in evaluating the interactions of risperidone (Ris) with different traditional -acceptors, with subsequent application of the findings into a Ris pharmaceutical formulation with improved therapeutic properties. Molecular docking calculations were performed using Ris and its different charge-transfer complexes (CT) with picric acid (PA), 2,3-dichloro-5,6-dicyanop-benzoquinon (DDQ), tetracyanoquinodimethane (TCNQ), tetracyano ethylene (TCNE), tetrabromo-pquinon (BL), and tetrachloro-p-quinon (CL), as donors, and three receptors (serotonin, dopamine, and adrenergic) as acceptors to study the comparative interactions among them. To refine the docking results and further investigate the molecular processes of receptor–ligand interactions, a molecular dynamics simulation was run with output obtained from AutoDock Vina. Among all investigated complexes, the [(Ris) (PA)]-serotonin (CTcS) complex showed the highest binding energy. Molecular dynamics simulation of the 100 ns run revealed that both the Ris-serotonin (RisS) and CTcS complexes had a stable conformation; however, the CTcS complex was more stable.

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Section: Resultsmentioning

confidence: 99%

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

et al. 2022

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“…As shown in Figure 5 a, CT complex [(HPL)(TCNQ)] with dopamine (CTtD) revealed that the amino acid residues, including His393, Ser193, and Tyr416, formed hydrogen bond interactions. Additionally, Val91 and Trp413 (π-Alkyl); Tyr408 (π-π T-Shaped); Cys118 (π-Alkyl); Thr412 and Leu94 (π-Sigma); and Asp114 (Attractive charge) interactions were present [ 15 , 16 ].…”

Section: Resultsmentioning

confidence: 99%

Enhancement of Haloperidol Binding Affinity to Dopamine Receptor via Forming a Charge-Transfer Complex with Picric Acid and 7,7,8,8-Tetracyanoquinodimethane for Improvement of the Antipsychotic Efficacy

Alamri,

Alhomrani,

Alsanie

et al. 2022

Molecules

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Haloperidol (HPL) is a typical antipsychotic drug used to treat acute psychotic conditions, delirium, and schizophrenia. Solid charge transfer (CT) products of HPL with 7,7,8,8-tetracyanoquinodimethane (TCNQ) and picric acid (PA) have not been reported till date. Therefore, we conducted this study to investigate the donor–acceptor CT interactions between HPL (donor) and TCNQ and PA (π-acceptors) in liquid and solid states. The complete spectroscopic and analytical analyses deduced that the stoichiometry of these synthesized complexes was 1:1 molar ratio. Molecular docking calculations were performed for HPL as a donor and the resulting CT complexes with TCNQ and PA as acceptors with two protein receptors, serotonin and dopamine, to study the comparative interactions among them, as they are important neurotransmitters that play a large role in mental health. A molecular dynamics simulation was ran for 100 ns with the output from AutoDock Vina to refine docking results and better examine the molecular processes of receptor–ligand interactions. When compared to the reactant donor, the CT complex [(HPL)(TCNQ)] interacted with serotonin and dopamine more efficiently than HPL only. CT complex [(HPL)(TCNQ)] with dopamine (CTtD) showed the greatest binding energy value among all. Additionally, CTtD complex established more a stable interaction with dopamine than HPL–dopamine.

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“…The hydrogen bond on the [(TZD)(DCQ)]-serotonin complex was established by Asn343 ( Figure 10 a). There are also interactions between Trp151, Val235, Val156, Val366, Ile135, Typ139 (π-Alkyl); Phe339, Phe340 (π-π T-shaped); and Leu229 (π-Sigma) [ 45 , 46 ]. On the other hand, the theoretical binding energy of the TZD alone with serotonin receptors was −6.5 kcal/mol ( Table 1 ).…”

Section: Resultsmentioning

confidence: 99%

Attempting to Increase the Effectiveness of the Antidepressant Trazodone Hydrochloride Drug Using π-Acceptors

Alsanie

Alhomrani

Alamri

et al. 2022

IJERPH

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Major depressive disorder is a prevalent mood illness that is mildly heritable. Cases with the highest familial risk had recurrence and onset at a young age. Trazodone hydrochloride is an antidepressant medicine that affects the chemical messengers in the brain known as neurotransmitters, which include acetylcholine, norepinephrine, dopamine, and serotonin. In the present research, in solid and liquid phases, the 1:1 charge-transfer complexes between trazodone hydrochloride (TZD) and six different π-acceptors were synthesized and investigated using different microscopic techniques. The relation of dative ion pairs [TZD+, A−], where A is the acceptor, was inferred via intermolecular charge-transfer complexes. Additionally, a molecular docking examination was utilized to compare the interactions of protein receptors (serotonin-6BQH) with the TZD alone or in combination with the six distinct acceptor charge-transfer complexes. To refine the docking results acquired from AutoDock Vina and to better examine the molecular mechanisms of receptor-ligand interactions, a 100 ns run of molecular dynamics simulation was used. All the results obtained in this study prove that the 2,6-dichloroquinone-4-chloroimide (DCQ)/TZD complex interacts with serotonin receptors more efficiently than reactant donor TZD only and that [(TZD)(DCQ)]-serotonin has the highest binding energy value of all π-acceptor complexes.

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Synthesis and spectrophotometric studies of CT complex between 1,2-dimethylimidazole and picric acid in different polar solvents: exploring antimicrobial activities and molecular (DNA) docking

Cited by 40 publications

References 42 publications

Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

Enhancing the Antipsychotic Effect of Risperidone by Increasing Its Binding Affinity to Serotonin Receptor via Picric Acid: A Molecular Dynamics Simulation

Enhancement of Haloperidol Binding Affinity to Dopamine Receptor via Forming a Charge-Transfer Complex with Picric Acid and 7,7,8,8-Tetracyanoquinodimethane for Improvement of the Antipsychotic Efficacy

Attempting to Increase the Effectiveness of the Antidepressant Trazodone Hydrochloride Drug Using π-Acceptors

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