Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches

Amanullah, .; Ali, Usman; Ans, Muhammad; Iqbal, Javed; Iqbal, Muhammad Adnan; Shoaib, Mohammed

doi:10.1007/s00894-019-4115-3

Cited by 29 publications

(9 citation statements)

References 24 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such an approach involving hard-soft acid-base (HSAB) principles has been much discussed in the recent literature [23,24]. Our results are supported by analysis of dipole moments of the N-H bonds [25], quantum theory of atoms in molecules (QTAIM) [26], and calculations of free energy of solvation [27]. We believe that such broad and multidimensional comparative analysis concerning sulphonyl derivatives of azoles has not been undertaken before.…”

Section: Introductionsupporting

confidence: 59%

DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

Czaja

Kujawski

et al. 2020

Open Chemistry

View full text Add to dashboard Cite

Using the density functional theory (DFT) formalism, we have investigated the properties of some arylsulphonyl indazole derivatives that we studied previously for their biological activity and susceptibility to interactions of azoles. This study includes the following physicochemical properties of these derivatives: electronegativity and polarisability (Mulliken charges, adjusted charge partitioning, and iterative-adjusted charge partitioning approaches); free energy of solvation (solvation model based on density model and M062X functional); highest occupied molecular orbital (HOMO)–lowest occupied molecular orbital (LUMO) gap together with the corresponding condensed Fukui functions, time-dependent DFT along with the UV spectra simulations using B3LYP, CAM-B3LYP, MPW1PW91, and WB97XD functionals, as well as linear response polarisable continuum model; and estimation of global chemical reactivity descriptors, particularly the chemical hardness factor. The charges on pyrrolic and pyridinic nitrogen (the latter one in the quinolone ring of compound 8, as well as condensed Fukui functions) reveal a significant role of these atoms in potential interactions of azole ligand–protein binding pocket. The lowest negative value of free energy of solvation can be attributed to carbazole 6, whereas pyrazole 7 has the least negative value of this energy. Moreover, the HOMO–LUMO gap and chemical hardness show that carbazole 6 and indole 5 exist as soft molecules, while fused pyrazole 7 has hard character.

show abstract

Section: Introductionsupporting

confidence: 59%

DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

Czaja

Kujawski

et al. 2020

Open Chemistry

View full text Add to dashboard Cite

show abstract

“…The FMO theory is presently regarded as an effective tool for determining a molecule’s reactivity as well as its electrical and optical properties. This is useful for investigating how excited-state lowest unoccupied and highest occupied molecular orbital energies are corelated to one another . The B3LYP/6-311G (d, p) level of theory is used to calculate the frontier molecular orbitals of molecules.…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Spectroscopic and Nonlinear Optical Properties, and Antimicrobial Activity of Cu(II), Co(II), and Ni(II) Complexes: Experimental and Theoretical Studies

Hussain,

Rubab,

Maryam

et al. 2023

ACS Omega

View full text Add to dashboard Cite

Currently, we report the preparation of transition metal complexes Co(II), Ni(II), and Cu(II) of hydrazone Schiff base ligands, which are obtained by the condensation reaction of substituted salicylaldehyde and hydrazines. The synthesized hydrazone ligands and their metal complexes were characterized by spectroscopic methods such as Fourier transform infrared (FT-IR), UV–vis, nuclear magnetic resonance (1H NMR and C13 NMR), and mass spectrometry analyses. All of the quantum chemistry calculations were performed using DFT executed in the Gaussian 09 software package. The geometry was optimized by using the density functional theory (DFT) approximation at the B3LYP level with a basis set of 6-31G (d, p). There was excellent agreement between the FT-IR values obtained experimentally and those obtained theoretically for the test compounds. It is worth noting that none of the optimized geometries for any of the Schiff base and metal complexes had any eigenvalues that were negative, indicating that these geometries represent the true minimum feasible energy surfaces. We also analyzed the electrostatic potential of the molecule and NBO calculation at the same level of theory. Gauss View 6 was utilized for the file organization of the input data. Gauss View 6.0, Avogadro, and Chemcraft were used to determine the data. Additionally, synthesized compounds were screened for antimicrobial activity against Gram-negative bacteria (Salmonella typhi, Escherichia coli) and Gram-positive bacteria (Bacillus halodurans, Micrococcus luteus) and two fungal strains (Aspergillus flavus, Aspergillus niger). These research findings have established the potential of ligands and their metal complexes as antimicrobial agents. Additionally, the compounds demonstrated promising nonlinear optical (NLO) properties, with potential applications across a wide range of contemporary technologies.

show abstract

“…UV–vis absorption spectra were analyzed for the optimized geometry of molecules for the electronic transitions in the gaseous and solvent phases by using the solvation model CPCM (conductor-like polarizable continuum model) with the chloroform solvent. 21 For the analysis of the density of states (DOS), PyMOlyze 22 software was used. These calculations were performed by dividing the molecules into different fragments that either include two parts (terminal, i.e.…”

Section: Computational Detailsmentioning

confidence: 99%

“…For electronic properties and optimization of the geometry, the 6-31G (d,p) functional that has been used frequently provides favorable results, and thus, this method is used for all theoretical calculations involving highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) energy gaps, molecular orbitals energies, and their contribution toward electronic transitions, analyzing neutral molecules, and cation and anion calculations. UV–vis absorption spectra were analyzed for the optimized geometry of molecules for the electronic transitions in the gaseous and solvent phases by using the solvation model CPCM (conductor-like polarizable continuum model) with the chloroform solvent . For the analysis of the density of states (DOS), PyMOlyze software was used.…”

Section: Computational Detailsmentioning

confidence: 99%

Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells

et al. 2022

View full text Add to dashboard Cite

In the present work, five novel non-fullerene acceptor molecules are represented to explore the significance of organic solar cells (OSCs). The electro-optical properties of the designed A–D–A-type molecules rely on the central core donor moiety associated with different halogen families such as fluorine, chlorine, and bromine atoms and acyl, nitrile, and nitro groups as acceptor moieties. Among these, M1 exhibits the maximum absorption (λ max ) at 728 nm in a chloroform solvent as M1 has nitro and nitrile groups in the terminal acceptor, which is responsible for the red shift in the absorption coefficient as compared to R (716 nm). M1 also shows the lowest value of the energy band gap (2.07 eV) with uniform binding energy in the range of 0.50 eV for all the molecules. The transition density matrix results reveal that easy dissociation of the exciton is possible in M1 . The highest value of the dipole moment (4.6 D) indicates the significance of M4 and M2 in OSCs as it reduces the chance of charge recombination. The low value of λ e is given by our designed molecules concerning reference molecules, indicating their enhanced electron mobility. Thus, these molecules can serve as the most economically efficient material. Hence, all newly designed non-fullerene acceptors provide an overview for further development in the performance of OSCs.

show abstract

Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches

Cited by 29 publications

References 24 publications

DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

DFT investigations on arylsulphonyl pyrazole derivatives as potential ligands of selected kinases

Synthesis, Spectroscopic and Nonlinear Optical Properties, and Antimicrobial Activity of Cu(II), Co(II), and Ni(II) Complexes: Experimental and Theoretical Studies

Ab Initio Study of Two-Dimensional Cross-Shaped Non-Fullerene Acceptors for Efficient Organic Solar Cells

Contact Info

Product

Resources

About