DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide

Zacharias, Adway O.; Varghese, Anitha; Akshaya, K. B.; Savitha, M.S.; George, Louis

doi:10.1016/j.molstruc.2018.01.002

Cited by 66 publications

(11 citation statements)

References 31 publications

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“…Literature shows that if Df > 0, then the sites are considered to be nucleophilic and vice versa. 86,87 In the present investigation (vide Table 7), it has been found that C1, O2, C5, C6, O7, O8, C9, O10, O12, C14 and O20 act as sites for electrophilic attacks, while C3, C4, N11, C13, C15, C16, C17, C18 and C19 act as sites for nucleophilic attacks. In this way, it can be said that the entire molecule can interact with the metal surface atom and is adsorbed on the metal surface.…”

Section: Fukui Indices Analysissupporting

confidence: 50%

Efficient tribological properties of azomethine-functionalized chitosan as a bio-lubricant additive in paraffin oil: experimental and theoretical analysis

et al. 2020

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Section: Fukui Indices Analysissupporting

confidence: 50%

Efficient tribological properties of azomethine-functionalized chitosan as a bio-lubricant additive in paraffin oil: experimental and theoretical analysis

et al. 2020

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“…The electron‐donating and electron‐acceptor abilities of a compound are characterized by its HOMO and LUMO, respectively. Knowledge of the HOMO and LUMO are crucial to understand the effect of the electron transfer mode on the stability of a molecule in a chemical reaction . The smaller the energy gap between the HOMO and LUMO, the greater the activity of the molecule .…”

Section: Resultsmentioning

confidence: 99%

Synthesis, Biological Activity, and Molecular Docking Studies of Novel 5‐Substituted‐1,2,4‐Triazole‐3‐thione Derivatives

et al. 2020

ChemistrySelect

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Seven Schiff base compounds were synthesized via the nucleophilic condensation of 5‐substituted‐3‐thione‐1,2,4‐triazole and 2,4,6‐trimethyl benzaldehyde. All of the synthesized compounds (A1–A3 and B1–B4) were thoroughly characterized by using spectroscopic and physical analytical methods. The in vitro antifungal activities of the prepared compounds were studied, and results showed that A2, B1, B2, and B3 have good biological activity. Molecular docking was used to predict the binding modes of the ligands to 6CR2 protein, and the reasons behind the excellent activities of A2 and B2 were explored. Finally,the highest occupied molecular orbital, lowest unoccupied molecular orbital, and natural bonding orbital of the compounds were calculated by using density functional theory at the B3LYP/6‐31G level.

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“…Additionally, HOMO, E-gap (expressed by E LUMO-HOMO = E LUMO − E HOMO ) [ 24 ], and Fukui functions were applied to predict reactivity sites. Fukui functions (f − , f + , f 0 ) were calculated using Equations (4)–(6) [ 25 ]. q from Equations (4)–(6) represents the atomic charge at the rth atomic site with the neutral (N), anionic (N + 1), and cationic (N-1) chemical species [ 26 ].…”

Section: Methodsmentioning

confidence: 99%

A Novel Insight into Screening for Antioxidant Peptides from Hazelnut Protein: Based on the Properties of Amino Acid Residues

et al. 2022

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This study used the properties of amino acid residues to screen antioxidant peptides from hazelnut protein. It was confirmed that the type and position of amino acid residues, grand average of hydropathy, and molecular weight of a peptide could be comprehensively applied to obtain desirable antioxidants after analyzing the information of synthesized dipeptides and BIOPEP database. As a result, six peptides, FSEY, QIESW, SEGFEW, IDLGTTY, GEGFFEM, and NLNQCQRYM were identified from hazelnut protein hydrolysates with higher antioxidant capacity than reduced Glutathione (GSH) against linoleic acid oxidation. The peptides having Tyr residue at C-terminal were found to prohibit the oxidation of linoleic acid better than others. Among them, peptide FSEY inhibited the rancidity of hazelnut oil very well in an oil-in-water emulsion. Additionally, quantum chemical parameters proved Tyr-residue to act as the active site of FSEY are responsible for its antioxidation. This is the first presentation of a novel approach to excavating desired antioxidant peptides against lipid oxidation from hazelnut protein via the properties of amino acid residues.

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DFT, spectroscopic studies, NBO, NLO and Fukui functional analysis of 1-(1-(2,4-difluorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethylidene) thiosemicarbazide

Cited by 66 publications

References 31 publications

Efficient tribological properties of azomethine-functionalized chitosan as a bio-lubricant additive in paraffin oil: experimental and theoretical analysis

Efficient tribological properties of azomethine-functionalized chitosan as a bio-lubricant additive in paraffin oil: experimental and theoretical analysis

Synthesis, Biological Activity, and Molecular Docking Studies of Novel 5‐Substituted‐1,2,4‐Triazole‐3‐thione Derivatives

A Novel Insight into Screening for Antioxidant Peptides from Hazelnut Protein: Based on the Properties of Amino Acid Residues

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