Structural, spectroscopic characterization of 2-(5-methyl-1-benzofuran-3-yl) acetic acid in monomer, dimer and identification of specific reactive, drug likeness properties: Experimental and computational study

Hiremath, Sudhir M.; Patil, Anil S.; Hiremath, Chidanandayya S.; Basangouda, Mahantesha; Khemalapure, Seema S.; Patil, N. R.; Radder, Shivaraj B.; Armaković, Sanja J.

doi:10.1016/j.molstruc.2018.10.007

Cited by 50 publications

(14 citation statements)

References 70 publications

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“…HOMO and LUMO provide information about the electron affinity and ionization potential of the molecule. The electron accepting ability, electron-donating ability and kinetic stability concerned to the molecule is attained by HOMO-LUMO energy gap [ 39 , 40 ]. The energy difference between HOMO and LUMO indicating energy gap and it is calculated using the DFT method [ 41 ].…”

Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods

Radder

Melavanki

Hiremath

et al. 2021

Heliyon

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The spectroscopic analysis such as FT-IR, FT-Raman, UV-Vis and NMR are conducted for the synthesized molecule by both experimental and theoretical approach. The theoretical computations were achieved by DFT method with B3LYP functional and 6–311 ++ G (d, P) basis set. Firstly the geometrical parameters obtained by DFT are compared with the related experimental parameters. Experimental FT-IR and FT-Raman spectra of the title molecule have been acquired. The vibrational analysis is conducted and the assignments concerned to the observed bands are mentioned through the potential energy distribution (PED). The GIAO method was employed for theoretical NMR analysis and the results are compared with experimental chemical shifts. In accumulation to these analyses NLO, NBO, FMO and MEP analysis have been conducted to understand the nature of the molecule. ELF and LOL were performed. The drug likeness and molecular docking studies also conducted. The potency of inhibition of molecule against M PRO and PL PRO receptors has been performed using molecular docking studies.

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Section: Resultsmentioning

confidence: 99%

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods

Radder

Melavanki

Hiremath

et al. 2021

Heliyon

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“…The aforementioned findings have been the first obtained data regarding the medicinal potential of the compounds. 66 The values of drug-likeness were determined in this study, and the ligands were examined regarding midicinal potential with the consideration of these values. In this sense, the miLogP parameter, which is the capacity of penetrating the cell membrane, is expected to be under 5.…”

Section: Drug-likeness and Biological Activitymentioning

confidence: 99%

Synthesis, Crystallographic Structure, Hirshfeld Surface Analysis, Drug-likeness Properties and Molecular Docking Studies of New Oxime-pyridine Compounds

Topal

2021

ACSi

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A detailed description of the two new pyridine ligands, (2E,3Z)-3-[2-(3-chloropyridin-2-yl)hydrazinylidene]-N-hydroxybutan-2-imine and 3-chloro-2-{(2Z)-2-[1-(4 nitrophenyl)ethylidene]hydrazinyl}, is reported. The synthesized compounds were characterized by spectroscopic studies, spectral features were performed by TD-DFT calculations. New-generation pyridine ligand of HL2 was also determinate by single-crystal X-ray diffraction and Hirshfeld surface analysis with two-dimensional fingerprint plots was used to analyze intermolecular interactions in crystals. Molecular-docking was performed to investigate the binding areas of chemical compounds, and the results showed the inhibitory activity of the studied HL1 and HL2 against E. coli. The results of the current study revealed the drug-likeness and bioactive properties of the ligands.

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“…Highest occupied molecular orbital (HOMO) represent electron donating ability of the molecule and Lowest unoccupied molecular orbital (LUMO) represents electron accepting ability of the molecule [62].The kinetic stability of the molecule is indicated by HOMO-LUMO energy gap [63] and energy gap is obtained by energy difference between HOMO and LUMO. The energies of LUMO and HOMO and the related energy gaps are computed using optimized structure of the molecule.…”

Section: Frontier Molecular Orbital Studies (Fmo)mentioning

confidence: 99%

Photophysical Approach of Biological Active Benzofuran Derivatized Pyrrole with Green Synthesized Silver NPs Using C. Roseus Leaves: Computational and Spectroscopic Study

Patil¹,

Basanagouda²,

Hiremath³

et al. 2021

Preprint

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The electronic absorption and fluorescence emission spectra of N-(2,5-dimethyl-pyrrol-1-yl)-2-(5-methoxybenzofuran-3-yl)acetamide (DPMA) molecule were recorded in various solvents at room temperature with the aim of estimation of ground state (\({\mu }_{g}\)) and excited states (\({\mu }_{e}\)) dipole moments using Lippert’s, Bakshiev’s and Kawski-Chamma-Viallete’s equations. The results were signified that, the excited state dipole moment is greater than the ground state dipole moment, which indicates the excited state dipole moment is more polar than the ground state dipole moment. Ecofriendly green synthesis of silver nanoparticles (Ag NPs) were synthesized using catharanthus roseus (C.R) leaf extract was done. These synthesized Ag NPs were used as fluorescence quenchers. Fluorescence lifetime measurement is carried out using time correlated single photon counting technique of DPMA molecule with various concentrations of Ag NPs. A linear Stern-Volmer (S-V) plot was obtained in steady state and transient state method. Furthermore we have estimated computational calculations such as ground state optimized geometry, molecular electrostatic potential (MEP), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), experimental and theoretical energy band gap, solvent polarity and normalized solvent polarity values. Morphology and sizes of green synthesized silver NPs were characterized by transmission electron microscopy (TEM) with energy dispersive X-ray spectroscopy (EDX) and also characterized by UV-Visible absorption.

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Structural, spectroscopic characterization of 2-(5-methyl-1-benzofuran-3-yl) acetic acid in monomer, dimer and identification of specific reactive, drug likeness properties: Experimental and computational study

Cited by 50 publications

References 70 publications

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods

Synthesis, spectroscopic (FT-IR, FT-Raman, NMR & UV-Vis), reactive (ELF, LOL, Fukui), drug likeness and molecular docking insights on novel 4-[3-(3-methoxy-phenyl)-3-oxo-propenyl]-benzonitrile by experimental and computational methods

Synthesis, Crystallographic Structure, Hirshfeld Surface Analysis, Drug-likeness Properties and Molecular Docking Studies of New Oxime-pyridine Compounds

Photophysical Approach of Biological Active Benzofuran Derivatized Pyrrole with Green Synthesized Silver NPs Using C. Roseus Leaves: Computational and Spectroscopic Study

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