Microwave prompted solvent-free synthesis of new series of heterocyclic tagged 7-arylidene indanone hybrids and their computational, antifungal, antioxidant, and cytotoxicity study.
TL;DR: In this article, the authors reported the expeditious synthesis of ten new antifungal and antioxidant agents containing heterocyclic linked 7-arylidene indanone moiety.
About: This article is published in Bioorganic Chemistry.The article was published on 2021-10-01. It has received 15 citations till now.
Citations
More filters
01 Jan 2021
TL;DR: In this article, the authors explored a detailed comprehensive study on the computational, antibacterial and antifungal studies of pyrazoline derivatives, and the molecular structure, optimized geometrical parameters, UV and vibrational assignments were established by the density functional theory (DFT); the Becke-3-Lee-Yang-Parr (B3LYP) functional with 6-311++G(d,p) basis set.
Abstract: The present study explores a detailed comprehensive study on the computational, antibacterial and antifungal studies of pyrazoline derivatives. Four chalcones and corresponding 5-aryl-3-(4-fluorophenyl)-1-phenyl-4,5-dihydro-1H-pyrazoles were synthesized in PEG-400 and the structure of the pyrazolines were affirmed by IR, 1H NMR, and 13C NMR spectral techniques. The PEG-400 mediated synthesis of pyrazoline derivatives is effective, eco-friendly, and straightforward. The molecular structure, optimized geometrical parameters, UV and vibrational assignments were established by the density functional theory (DFT); the Becke-3-Lee-Yang-Parr (B3LYP) functional with 6-311++G(d,p) basis set. The absorption energies, excitation energy, oscillator strength, and transitions of four pyrazolines were computed using time-dependent density functional theory (TD-DFT) at B3LYP/6-311++G(d,p) level of theory for B3LYP/6-311++G(d,p) optimized geometries. The FMO study affirms that the molecule FPMP has the lowest bandgap with maximum charge transfer. A good correlation between theoretical and experimental UV and vibrational findings was obtained. Various global descriptors like were electronegativity, absolute hardness, global softness, global electrophilicity, chemical potential, and the maximum number of electrons transferred (Nmax) were calculated. The phenyl ring attached to nitrogen is likely to react with electrophiles, as shown in a molecular electrostatic potential surface analysis. The antibacterial screening was performed against two Gram-positive bacterial strains namely S. aureus and B. subtilis and two Gram-negative bacterial strains namely E. coli and P. vulgaris. On the other hand, the antifungal evaluation of the synthesized pyrazoline derivatives was carried out against two fungal strains namely A. niger and C. albicans.
10 citations
TL;DR: This review of the last advances in the medicinal potential of hemiindigoids is summarized, with a special attention to molecular design, structure-activity relationship, ligand-target interactions, and mechanistic explanations covering their effects.
Abstract: Hemiindigoids comprise a range of natural and synthetic scaffolds that share the same aromatic hydrocarbon backbone as well as promising biological and optical properties. The encouraging therapeutic potential of these scaffolds has been unraveled by many studies over the past years and uncovered representants with inspiring pharmacophoric features such as the acetylcholinesterase inhibitor donezepil and the tubulin polymerization inhibitor indanocine. In this review, we summarize the last advances in the medicinal potential of hemiindigoids, with a special attention to molecular design, structure-activity relationship, ligand-target interactions, and mechanistic explanations covering their effects. As their strong fluorogenic potential and photoswitch behavior recently started to be highlighted and explored in biology, giving rise to the development of novel fluorescent probes and photopharmacological agents, we also discuss these properties in a medicinal chemistry perspective.
8 citations
TL;DR: In this article , the N-(9-Fluorenylmethoxycarbonyloxy)succinimide (Fmoc-OSu) was described using experimental approaches (FT-IR, FT-Raman, and UV-Vis) with quantum computations.
7 citations
TL;DR: In this paper , the authors used density functional theory (DFT) with B3LYP functional with 6-31G(d,p) basis set combination to investigate the properties of DHDOBN.
Abstract: In the present work, synthesis, antibacterial, antifungal and computational study of synthesized (E)-4-(3-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-oxoprop-1-en-1-yl)benzonitrile (DHDOBN) chalcone derivative were explored. The computational study of the DHDOBN was performed using density functional theory (DFT) with B3LYP functional with 6-31G(d,p) basis set combination. Theoretical investigations about UV-Vis and FT-IR spectral investigation of the DHDOBN was reported using TD-DFT/B3LYP/6-31G(d,p) and B3LYP/6-31G(d,p) levels, respectively. The computed UV-Vis and FT-IR absorption spectral properties accord well with the outcomes of the experiments. The formation of the charge separation state as a result of the successful migration of electrons from the donor to acceptor unit through the π-bridge was confirmed by the analysis of electronic properties, including the frontier molecular orbitals (FMOs) analysis, molecular electrostatic surface potential, hole density distribution (HDD), and electron density distribution (EDD) map. HOMO and LUMO energy values were used to compute the ionisation potential, electron affinity, electronegativity, chemical hardness and softness, global electrophilicity, and chemical potential of the titled compound. The examined compound's significant DFT features were compared with those of other compounds that have been previously reported. In compound DHDOBN strong electron-withdrawing –CN group is present at the para position which causes the titled compound to be thermodynamically more reactive. The small EHOMO and ELUMO energy gap due to cyano group makes it soft and more polarizable molecule than the rest of the compared compounds. The DHDOBN compound was tested for antibacterial activity against two Gram-negative bacterial strains namely E. coli and P. Vulgaris and two Gram-positive bacterial strains namely S. aureus and B. subtilis, whereas fungal inhibitory action was tested against A. Niger and Candida albicans. The DHDOBN compound was revealed to show significant antibacterial and antifungal potential.
7 citations
TL;DR: In this paper , the structural and morphological features of the synthesized nanocatalysts were investigated by X-ray diffraction (XRD) and scanning electron microscopy (SEM).
6 citations
References
More filters
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Abstract: Despite the remarkable thermochemical accuracy of Kohn–Sham density‐functional theories with gradient corrections for exchange‐correlation [see, for example, A. D. Becke, J. Chem. Phys. 96, 2155 (1992)], we believe that further improvements are unlikely unless exact‐exchange information is considered. Arguments to support this view are presented, and a semiempirical exchange‐correlation functional containing local‐spin‐density, gradient, and exact‐exchange terms is tested on 56 atomization energies, 42 ionization potentials, 8 proton affinities, and 10 total atomic energies of first‐ and second‐row systems. This functional performs significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
87,732 citations
TL;DR: In this article, a new coupling of Hartree-Fock theory with local density functional theory was proposed to improve the predictive power of the Hartree−Fock model for molecular bonding, and the results of tests on atomization energies, ionization potentials, and proton affinities were reported.
Abstract: Previous attempts to combine Hartree–Fock theory with local density‐functional theory have been unsuccessful in applications to molecular bonding. We derive a new coupling of these two theories that maintains their simplicity and computational efficiency, and yet greatly improves their predictive power. Very encouraging results of tests on atomization energies, ionization potentials, and proton affinities are reported, and the potential for future development is discussed.
13,853 citations
TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.
10,882 citations
TL;DR: In this paper, Fock's Naherungsmethode zur Behandung des quantenmechanischen Mehrelektronenproblems aufgestellten Gleichungen werden auf etwas allgemeinerer Grundlage diskutiert.
5,844 citations
TL;DR: Among patients with pneumonia caused by SARS-CoV-2 (novel coronavirus pneumonia or Wuhan pneumonia), fever was the most common symptom, followed by cough, and bilateral lung involvement with ground-glass opacity was themost common finding from computed tomography images of the chest.
4,318 citations