Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

Thomas, Renjith; Hossain, Mossaraf; Mary, Y. Sheena; Resmi, K.S.; Armaković, Stevan; Armaković, Sanja J.; Nanda, Ashis Kumar; Ranjan, Vivek Kumar; Vijayakumar, Giriyapura R.; Alsenoy, C. Van

doi:10.1016/j.molstruc.2018.01.021

Cited by 57 publications

(17 citation statements)

References 62 publications

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“…In 2018, R Thomas and co-workers reveals the comparison study via experimentally and computationally with the 2-chloroimidazole derivatives, besides spectroscopy techniques such as IR, FT-Raman and NMR, reactivity study also done based on density functional theory (DFT) calculations, molecular electrostatic potential (MEP), average local ionization energy (ALIE) values, bond dissociation energies (BDE) and Fukui functions. Antimicrobial analysis has been done against 2-chloroimidazole derivatives in both gram positive and gram negative bacteria [49]. In 2018, M Smitha and team studied reactive properties of 2-chloroimidazole derivatives on the basis of molecular dynamics (MD) simulations and density functional theory (DFT) calculations.…”

Section: Development Of the Synthesis Of Imidazolesmentioning

confidence: 99%

“…Deepika Sharma et al have described [2-(substituted phenyl)-imidazol-1-yl]-menthanone and 2-(substituted phenyl)-1H-imidazole analogues and tested for their antimicrobial activity against Gram negative, gram positive and fungal species. Norfloxacin used as a reference drug [49].…”

Section: Anti-bacterial Activity and Anti Fungalmentioning

confidence: 99%

“…Deepika Sharma et al reported derivatives of imidazole and their antiviral activity against viral strains, testing of (substituted phenyl)-[2-(substituted phenyl)-imidazol-1-yl]-methanones analogous indicated that compounds A and B showed as the most potent antiviral agents. Ribavirin was used as standard reference drug [49].…”

Section: Anti Viral Activitymentioning

confidence: 99%

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A Review on Heterocyclic: Synthesis and Their Application in Medicinal Chemistry of Imidazole Moiety

Hossain¹,

Nanda²

2018

SJC

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In an organic chemistry, largest families of organic compounds are belongs in the heterocyclic compounds. In our daily life important of heterocyclic compounds are of very essential. It has broad range of application in medicinal chemistry and in agrochemicals products. Applications are also found in as developers, as corrosion inhibitors, sanitizers, as copolymers, antioxidants, dye stuff. There is always an important thing about an efficient methodology for synthesizing of new heterocycles moiety. Now in literature survey reveals that more than 85-95% new drugs containing heterocycles which has bright scientific insight in the biological system. In this review work, I mainly focus such type of heterocycle and their families which has main utility in medicinal chemistry. In the recent past developments of imidazole-based compounds in the wide range of medicinal chemistry such as antihypertensive, antineuropathic, antitubercular, antiviral, anti-inflammatory, antibacterial, antiobesity, antiparasitic, antifungal, antihistaminic, anticancer, and other potential medicinal agents with their broad applications in pathology and diagnostics. Derivatives of imidazole have placed a unique position in the medicinal chemistry field. The involvement of the imidazole scaffold is a key of synthetic strategy in the drug discovery system. The imidazole moiety is a part of several important naturally occurring products, including histamine, purine, nucleic acid and histidine. It is expected that this brief review could be attractive for new thoughts from academia and pharmaceutical industries to designs of more biologically active and non-toxic imidazole-based drugs. The aims of this review work to the reported imidazole derivatives with pharmaceuticals activity during the past years.

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Section: Development Of the Synthesis Of Imidazolesmentioning

confidence: 99%

Section: Anti-bacterial Activity and Anti Fungalmentioning

confidence: 99%

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A Review on Heterocyclic: Synthesis and Their Application in Medicinal Chemistry of Imidazole Moiety

Hossain¹,

Nanda²

2018

SJC

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“…The structural and physio-chemical properties of the compounds can be found out by spectroscopic and quantum computational tools like Density Functional Theory. These structural and physio-chemical properties can be used to establish relationships between these properties and biological activity of the compound [6]. Due to a large number of applications of NLO materials in optoelectronic technology, the molecules have been analyzed for their hyperpolarizability [7].…”

Section: Introductionmentioning

confidence: 99%

DFT and molecular docking investigations of oxicam derivatives

Mary

Resmi

Thomas³

2019

Heliyon

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The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the charge transfer inside the molecules are obtained. The UV-Vis spectra of the compounds are simulated to study the electronic transition in the target molecules. By using natural bond orbital (NBO), charge delocalization analyzes arising from hyper conjugative interactions and the stability of the molecules are obtained. First order hyperpolarizability of piroxicam is higher than that of isoxicam and tenoxicam. The reactive areas are thoroughly studied by MEP. Prediction of Activity Spectra gives activities, anti-inflammatory, CYP2C9 substrate and gout treatment. Docked ligands form a stable complex with the receptors.

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“…From the validation results, 3I73 was reasonably good in geometry and stereochemistry and are appropriate for the ligand-protein docking studies of the title compounds. Molecular docking analysis was done on Auto Dock-Vina software and as in literature [45, 46, 47, 48, 49]. The ligand binds at the active site of the substrate by weak non-covalent interactions as detailed in 2D plot (Fig.…”

Section: Resultsmentioning

confidence: 99%

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea

Haruna

Kumar²,

Mary

et al. 2019

Heliyon

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1,1-Dimethyl-3-phenylurea (known as fenuron) which is a phenyl urea-based widely used herbicide exhibits interesting structural and conformational properties and a notable biological activity. A detailed analysis on the vibrational, molecular and electronic characteristics of fenuron has been carried out. Potential energy scans (PESs) performed at the B3LYP/6-311++G(d,p) level of theory predicted two possible minima corresponding to the optimized anti and synforms resulting from the internal rotation about the N-C bond. The presence of an auxochrome together with the interaction with DMSO solvent exhibited a blue shift corresponding to the C=O orbitals. Delocalization of HOMO and LUMO orbital facilitated the charge transfer effect in the molecule. The calculated HOMO-LUMO energies, chemical potential, energy gap and global hardness suggested a low softness value for the compound while its biological activity was described by the value of electrophilicity. Chlorine substitution in the phenyl ring influenced the orbital delocalization for ortho and para substitutions but that of meta remained unaffected. NLO properties were noticed to increase due to chlorine substitution in the parent molecule. The docking results suggested that the compound exhibits an inhibitory activity against mitochondrial ubiquinol-cytochrome-c reductase and can be developed as a potential anticancer agent.

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Spectroscopic analysis and molecular docking of imidazole derivatives and investigation of its reactive properties by DFT and molecular dynamics simulations

Cited by 57 publications

References 62 publications

A Review on Heterocyclic: Synthesis and Their Application in Medicinal Chemistry of Imidazole Moiety

A Review on Heterocyclic: Synthesis and Their Application in Medicinal Chemistry of Imidazole Moiety

DFT and molecular docking investigations of oxicam derivatives

Conformational profile, vibrational assignments, NLO properties and molecular docking of biologically active herbicide1,1-dimethyl-3-phenylurea

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