Theory and computation of nuclear shielding DOI
Teobald Kupka

The Royal Society of Chemistry eBooks, Journal Year: 2022, Volume and Issue: unknown, P. 1 - 15

Published: Nov. 14, 2022

The selected research papers on theoretical aspects of nuclear magnetic shielding published from 1 January to 31 December 2021 are shortly reviewed in this chapter. Among the reported studies mainly density functional theory (DFT) predictions for free molecules, as well solution, modeled by polarizable continuum model (PCM). calculations solids getting more common period time. Due their relatively high computational price, number ab initio and high-level calculated shieldings is significantly lower. In several reports results additionally improved inclusion zero-point vibration temperature correction (ZPVC TC), As before, most have been performed using non-relativistic approach.

Language: Английский

Design, Vibrational and Fluorescence Spectroscopic Properties, and Molecular Docking Studies of 3‐(5‐Bromobenzofuran‐3‐ylmethyl)‐5‐(4‐methoxyphenyl)‐4H‐[1,2,4]‐triazole by Experimental and Density Functional Theory Methods DOI

Seema S. Khemalapure,

Sudhir M. Hiremath, Mahantesha Basanagouda

et al.

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(17)

Published: May 2, 2023

Abstract In this work, we have reported the spectral and several other properties of 3‐(5‐bromobenzofuran‐3‐ylmethyl)‐5‐(4‐methoxy‐phenyl)‐4H‐[1,2,4]triazole (BBT) molecule. Primarily, experimental computational analyses been conducted for molecule compared results. The studies by Gaussian software with help DFT/B3LYP/6‐311++G (d, p) basis set. First, optimised BBT to conduct overall studies. detailed vibrational carried out. electronic absorption emission spectra observed in a variety solvents different solvent parameters like refractive index n , dielectric constant ϵ . solvatochromic studies, bathochromic (red) shift as an outcome solute‐solvent interaction due π → transition. correlation methods experimentally investigated ground excited‐state dipole moments. Along these also Frontier Molecular Orbital (FMO) Electrostatic Potential (MEP) analyses. Further, docking drug likeness performed determine pharmacological title

Language: Английский

Citations

5
Synthesis, spectroscopic (FT-IR, FT-Raman), solvent effects (absorption, fluorescence), electronic and biological evaluation of 7-methyl-4-(4-methyl-2-nitro-phenoxymethyl)-2H-chromen-2-one DOI

Anurag M. Rakkasagi,

Sudhir M. Hiremath,

Seema S. Khemalapure

et al.

Journal of Photochemistry and Photobiology A Chemistry, Journal Year: 2023, Volume and Issue: 444, P. 114976 - 114976

Published: June 24, 2023

Language: Английский

Citations

4
Molecular docking and spectroscopic exploration (FT‐IR, FT‐Raman) with HOMO–LUMO, ADMET, and 5,7‐dihydroxy‐2‐(4‐hydroxyphenyl) chroman‐4‐one against lung cancer: A potential uptake B‐RAF inhibitor DOI Open Access

Divya Chinnappan,

Kathirvel Sekar,

Govindammal Madhu

et al.

Vietnam Journal of Chemistry, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 25, 2024

Abstract Naringenin has been proven to inhibit cell proliferation, which anticancer properties. The role of molecule in lung cancer and its processes are yet unknown. is chemically called as 5,7‐dihydroxy‐2‐(4‐hydroxyphenyl) chroman‐4‐one, was optimized geometrical parameters analysis such bond length, angle torsion were analyzed from by utilizing Gaussian 09 W program. Characterizations B3LYP density functional theory with basis set 6–311G (d,p). energy value molecules (ground state) HOMO −4.616, LUMO for −0.169 (first excited energies also predicted cap 4.446. ADMET drug likeness the title compound predicted, it's qualified Lipinski's rule five. molecular structural changes, distribution reactive site investigated MEP (Molecular Electrostatic Potential) analyses spans −0.118eO 0.118eO. state (DOS) used know orbital contribution selected compound. It determined that active B‐RAF inhibitor (PDB code: 4MNF) a binding −8.9 based on docking conformational changes. From this study, will be expected undergo essential future chemotherapy agent patient.

Language: Английский

Citations

1
Synthesis, spectroscopic characterization, electronic and docking studies on novel chalcone derivatives (3DPP and 5PPD) by experimental and DFT methods DOI
Kalpana Sharma, Raveendra Melavanki, Sudhir M. Hiremath

et al.

Journal of Molecular Structure, Journal Year: 2022, Volume and Issue: 1256, P. 132553 - 132553

Published: Feb. 5, 2022

Language: Английский

Citations

6
Spectroscopic characterization (FT-IR, RAMAN and UV–VIS), thermogravimetric analysis, XPD and DFT calculations of highly stable hydroxy-functionalized chalcone: (2E)-1-(4-hidroxyphenyl)-3-(4-methoxyphenil)-prop-2-en-1-one DOI

J.R.P.S. Souza,

Gunar Vingre da Silva Mota, Heriberto Rodrigues Bitencourt

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1295, P. 136702 - 136702

Published: Sept. 21, 2023

Language: Английский

Citations

3
Experimental and theoretical comparison of the vibrational and NMR spectra of novel 6-6’-(1E-1’E)-(Propane-1,3Diylbis (Azanylyidene)) Bis (Phenylmethylylidene)) Bis (3-Octyloxy) Phenol), NBO and molecular docking studies DOI
Sedat Gümüş,

Huriye Guner,

Seher Meral

et al.

Journal of Molecular Structure, Journal Year: 2023, Volume and Issue: 1299, P. 136949 - 136949

Published: Nov. 4, 2023

Language: Английский

Citations

3
Exploring linear and nonlinear optical behaviour of morpholine p-nitrophenol crystal: Computational and experimental analysis DOI Creative Commons

R. Sivaranjani,

A. Suvitha,

Medhansh Garg

et al.

Chemical Physics Impact, Journal Year: 2023, Volume and Issue: 7, P. 100363 - 100363

Published: Nov. 4, 2023

Optically good quality morpholine p-nitrophenol (MPN) crystal was effectively grown from a slow evaporation technique. Unit cell parameters of MPN were estimated by single X-ray diffraction and it crystallizes in the P21/c space group. The existence several functional groups is established FTIR analysis. UV-vis-NIR spectroscopy inspected lower cut-off wavelength band gap energy MPN. A fluorescence spectral analysis carried out. Experimental computational calculations nonlinear optical activity have been studied. second harmonic generation 1.9 times greater than reference KDP material. Using Z-scan approach, crystal's third-order NLO susceptibility (χ3) determined. laser damage threshold studied as 5.12 GW/cm2. highest occupied molecular orbital (HOMO), lowest unoccupied (LUMO) tying-up explorations executed. Ground state enhanced geometry electrostatic potential (MEP) analysed.

Language: Английский

Citations

3
Investigation of Biogenic Silver nanoparticles Concentrations Impact on Novel Benzofuran Derivative and Their Electrochemical Study DOI
Shivaprasadagouda Patil,

Mahanthesh M. Basanagouda,

Sudhir M. Hiremath

et al.

BioNanoScience, Journal Year: 2023, Volume and Issue: 13(2), P. 744 - 759

Published: April 4, 2023

Language: Английский

Citations

2
Synthesis, Spectroscopic (FT‐IR, FT‐Raman), Electronic Properties and Molecular Docking Studies of 1‐(2, 6‐dibromo‐4‐methyl‐phenoxymethyl)‐benzo[f]chromen‐3‐one DOI
Sudhir M. Hiremath,

Seema S. Khemalapure

ChemistrySelect, Journal Year: 2023, Volume and Issue: 8(25)

Published: July 3, 2023

Abstract Herein, 1‐(2,6‐dibromo‐4‐methyl‐phenoxymethyl)‐benzo[f]chromen‐3‐one (DBMPBC) is chosen to be thoroughly investigated in terms of structural, spectroscopic (FT‐IR, FT‐Raman) and molecular electronic properties based on density functional theory (DFT). The title molecule synthesized by the reaction 5,6‐benzo‐4‐bromomethylcoumarin with 2,6‐dibromo‐4‐methylphenol presence anhydrous potassium carbonate dry acetone. All computational studies for selected structure are carried out at theoretical level DFT/B3LYP/6‐311++G (d, p). theoretically determined geometrical parameters from optimized experimental values compared each other confirm structural molecule. vibrational wavenumbers studied FT‐IR FT‐Raman spectral techniques both methods other. detailed assignments assigned through potential energy distribution method VEDA. MEP surface analysis order identify sites electrophilic nucleophilic attack. Natural Bond Orbital (NBO) study significantly verified existence intermolecular interactions stability reactivity estimated HOMO‐LUMO energies. Molecular docking investigations simulate inhibitory impact against VEGFR2 (PDB: 2XIR) PI3K 2RDO) receptors anti‐angiogenic therapy treatment NSCLC. ADMET toxicity conducted.

Language: Английский

Citations

1
Synthesis, Cytotoxic Activity and In Silico Study of Novel Dihydropyridine Carboxylic Acids Derivatives DOI Open Access
Ricardo Ballinas-Indilí, María Inés Nicolás‐Vázquez, Joel Martínez

et al.

International Journal of Molecular Sciences, Journal Year: 2023, Volume and Issue: 24(20), P. 15414 - 15414

Published: Oct. 21, 2023

To aid the possible prevention of multidrug resistance in tumors and cause lower toxicity, a set sixteen novel dihydropyridine carboxylic acids derivatives 3a-p were produced; thus, activation various ynones with triflic anhydride was performed, involving nucleophilic addition several bis(trimethylsilyl) ketene acetals, achieving good yields requiring easy workup. The target molecules unequivocally characterized by common spectroscopic methods. In addition, two tested compounds (3a, 3b) selected to perform silico studies due highest cytotoxic activity towards HCT-15 cell line (7.94 ± 1.6 μM 9.24 0.9 μM, respectively). Employing theoretical calculations density functional theory (DFT) using B3LYP/6-311++G(d,p) showed that molecular parameters correlate adequately experimental results. contrast, predictions employing Osiris Property Explorer 3a 3b present physicochemical characteristics would likely make it an orally active drug. Moreover, performance Docking proteins related apoptosis pathway allowed proposal which could interact PARP-1 protein. Pondering obtained results (synthesis, silico, activity) compounds, they can be judged as suitable antineoplastic agent candidates.

Language: Английский

Citations

1