Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

Saravanan, Raju; Sujatha, S.; Gunasekaran, S.; Mendoza, Rafael; García-Granda, Santiago

doi:10.1016/j.saa.2014.12.026

Cited by 24 publications

(4 citation statements)

References 32 publications

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“…CBr moieties tabulated on the root of calculated energy distribution and separated three These vibrations are very well agreed with literature survey 9 .…”

Section: Cbr Vibrationssupporting

confidence: 84%

Experimental and Theoretical Spectroscopic Investigations of 4-Bromo-3-methylbenzonitrile

Shajikumar¹,

Raman²

2018

Orient. J. Chem

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ABSTRACT4-Bromo-3-methylbenzonitrile (4B3MBN) was investigated by electronic structure calculations based on Density Functional Theory (DFT) carried out at HF methods. The FTIR (400-4000 cm -1 ) and FT-Raman (50-3500 cm -1 ) spectra of 4B3MBN had been traced in the solid phase. The equilibrium geometrical parameters and vibrational assignments of 4B3MBN for the ground state had been deliberated through the theoretical methods invoking a basis set. The charges are computed by MA with same basic sets tabulated. The visual representations are the mostly welcomed one compared with other studies. Finally, spectra of the title compound have good complement while compared with the calculation results were applied to simulate infrared and Raman spectra.

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“…CBr moieties tabulated on the root of calculated energy distribution and separated three These vibrations are very well agreed with literature survey 9 .…”

Section: Cbr Vibrationssupporting

confidence: 84%

Experimental and Theoretical Spectroscopic Investigations of 4-Bromo-3-methylbenzonitrile

Shajikumar¹,

Raman²

2018

Orient. J. Chem

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“…The biological evaluation of the products was carried out at Regional Center for Mycology and Biotechnology at Al‐Azhar University, Cairo, Egypt. The starting thiosemicarbazones 3a – w was prepared as previously described .…”

Section: Methodsmentioning

confidence: 99%

Synthesis, Characterization, and Molecular Docking of Novel bis‐thiazolyl Thienothiophene Derivatives as Promising Cytotoxic Antitumor Drug

Gomha

El‐Hashash

Edrees

et al. 2017

Journal of Heterocyclic Chem

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A novel, facile reaction for the synthesis of series of bis‐thiazole derivatives has been developed from the reaction of the appropriate thiosemicarbazone derivatives and bis‐2‐bromoacetylthieno[2,3‐b]thiophene derivatives in ethanol under reflux. The structures of the newly synthesized products were established on the basis of spectral data (mass, IR, and 1H and 13C NMR) and elemental analyses. Fifteen compounds of the synthesized compounds were evaluated for their anticancer activity against human liver hepatocellular carcinoma cell line (HepG2). All compounds showed anticancer activity but differs in potency comparable with the reference drug Cisplatin. Moreover, molecular docking study using MOE software predicted the best binding mode between the most active compound 5o into the active site of human heat‐shock protein 90. The computational studies are confirming the results in biological activity.

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“…34 In research procedures requiring the recognition of one molecule by another, such as interactions between drugs and receptors and enzymes and substrates, the electrostatic potential V(r) is ideally suited. 35 Because these two species first see each other through their potential. The nucleophilic and electrophilic regions of the studied molecule were predicted using MEP in optimized geometry by the B3PW91/6-311G,p) and B3LYP/6-311G(d,p) basis sets.…”

Section: Molecular Electrostatic Potential (Mep)mentioning

confidence: 99%

HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule

BAĞLAN>

GÖREN>

Yıldıko

2023

International Journal of Chemistry and Technology

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Using the Gaussian09 software package, N-(6-(2-(dimethylamino)ethoxy)-5-fluoropyridin-3-yl)-2-(4-fluorophenyl)-5-(trifluoromethyl)pyrazolo[1,5 α]pyrimidine-7-amine(DFPA) the theoretically optimal molecular structure, vibration frequencies and related vibrational movements of the molecule were researched. The DFT(B3PW91 and B3LYP) techniques' 6-311G(d,p) basis set was used to perform quantum chemical computations. HOMO and LUMO analysis were performed for charge transfer in the molecule. NBO analysis was used to examine the stability of the molecule as a result of both charge delocalization and hyperconjugative interaction. DFT approach was used to perform MEP and expected infrared sensitivities and Raman activity are also presented. Geometric parameters of both calculated DFT methods are compatible. Binding affinity values and molecular coupling studies show that the title substance forms a stable complex with MtPanK and PanK. It is possible that the molecule has inhibitory activity against MtPanK and PanK, paving the way for new anti-tuberculosis drugs’ the development.

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Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

Cited by 24 publications

References 32 publications

Experimental and Theoretical Spectroscopic Investigations of 4-Bromo-3-methylbenzonitrile

Experimental and Theoretical Spectroscopic Investigations of 4-Bromo-3-methylbenzonitrile

Synthesis, Characterization, and Molecular Docking of Novel bis‐thiazolyl Thienothiophene Derivatives as Promising Cytotoxic Antitumor Drug

HOMO–LUMO, NBO, NLO, MEP analysis and molecular docking using DFT calculations in DFPA molecule

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