FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione

Panicker, C. Yohannan; Varghese, Hema Tresa; Manjula, P. S.; Sarojini, B. K.; Narayana, B.; War, Javeed Ahmad; Srivastava, S. K.; Alsenoy, C. Van; Al‐Saadi, Abdulaziz A.

doi:10.1016/j.saa.2015.06.076

Cited by 44 publications

(23 citation statements)

References 54 publications

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“…MEP is commonly used to understand the biological recognition processes and hydrogen bonding interactions. 57 The MEP plots have been generated for the DFT optimized geometries of compound 9 and benomyl, and they are given in Figure 5. The electrostatic potential at the surface increases in the order red < orange < yellow < green < blue (see in Actually, this protein is one of the most important membrane proteins and it is implicated in several biological processes of F. oxysporum fungal, which make it a potential target to develop new inhibitors.…”

Section: Computational Studies 341 Dft Calculationsmentioning

confidence: 99%

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

Tighadouini

Radi

Abrigach

et al. 2019

J. Chem. Inf. Model.

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A new family of promising inhibitors bearing -keto-enol functionality with greatly improved pharmacophore properties has prepared. Herein, a series of novel derivatives of -keto-enol group embedded with pyrazolic moiety has been designed and synthesized via a one-step procedure using mixed Claisen condensation in the attempt to develop potential antifungal agents. The structures of the synthesized compounds were confirmed by elemental analysis, FT-IR, ESI/LC-MS, 1 H and 13 C NMR. In addition, X-ray diffraction analysis (XRD) was used to determine the single crystal structure of compound 10. All the newly compounds have been evaluated for their in vitro antifungal and antibacterial activities. Interestingly, the results indicate that most of the compounds display notable antifungal activity close to that of the benomyl fungicide taken as the standard drug. For the most active compound and for benomyl, a correlation has been evidenced between the experimental antifungal activity and the theoretical predictions by DFT calculations and molecular docking against Fgb1 protein.

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Section: Computational Studies 341 Dft Calculationsmentioning

confidence: 99%

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

Tighadouini

Radi

Abrigach

et al. 2019

J. Chem. Inf. Model.

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“…The total static dipole moment (μ ), mean polarizability (∆α , anisotropy of polarizability (|α | and first hyperpolarizability (β can be expressed as [20]: The dipole moment, mean polarizability, anisotropy of polarizability and first hyperpolarizability of the title compound have been calculated and listed in the Table 4. These values are found to be higher than that of the standard NLO material urea [21]. In this study the first hyperpolarizability has been calculated nearly 2 times that of urea.…”

Section: Nonlinear Optical (Nlo) Propertiesmentioning

confidence: 67%

NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

Joshi

Chaudhary

2017

BIBECHANA

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In this paper, natural bond orbital (NBO) analysis, nonlinear optical and the thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide have been analyzed by employing density functional theory level employing 6-311++G(d,p) basis set. NBO analysis reveals that the intraintermolecular charge transfer occurs within the molecule leading to the stabilization. The predicted nonlinear optical properties (NLO) like; polarizability and first hyperpolarizabiliy support that the molecule could attract the interests for future investigation.

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“…Molecular electrostatic potential (MEP) can confirm the reactive centers of a wide variety of chemical systems in both electrophilic and nucleophilic reactions. [ 23 ] The MEP for the triazole derivatives shown in Figure 5 Red area has an electron. The blue region is localized over N (6) indicating a possible atom for nucleophilic attack.…”

Section: Resultsmentioning

confidence: 99%

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field

Azzam

Gad

Al‐Fahemi

2020

Journal of Heterocyclic Chem

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In this study, we synthesized triazole derivatives as chelating agents (3-(p-methylphenyl)-5-(phenylsulfonyl)-4H-1,2,4-triazoline (MT), 3-phenyl-5-(phenylsulfonyl)-4H-1,2,4-triazoline (PT), and 3-(p-fluorophenyl)-5-(phenylsulfonyl)-4H-1,2,4-triazoline (FT) to remove Fe ++ ions from wastewater in oil field. The effect of synthesized compounds on the removal of iron (II) from iron-contaminated samples (Lab. design) and an industrial wastewater sample studied using DR5000 UV-vis spectrophotometer technique. Removal of iron was studied at different concentrations of FeSO 4 solution and field sample concentration. In addition, removal of iron (II) was investigated at different times. The performance of the derivative groups (methyl and fluoro) on chelating of Fe ++ ions was studied. The prepared compounds show high efficiency in removing the iron ions from the water samples used. The removal efficiency of the title molecules (MT), (PT), and (FT) was investigated using DMol3 (Materials Studio v7.0) based on quantum descriptors such as E HOMO and E LUMO . Mulliken atomic charges distribution and Fukui indices were estimated to verify the local reactive sites of the molecules. The quantum chemical parameters were found to suitable to interpret the performance of the investigated molecules as a chelating agent for Fe ++ .

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FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione

Cited by 44 publications

References 54 publications

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field

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FT-IR, HOMO–LUMO, NBO, MEP analysis and molecular docking study of 3-Methyl-4-{(E)-[4-(methylsulfanyl)-benzylidene]amino}1H-1,2,4-triazole-5(4H)-thione

Cited by 44 publications

References 54 publications

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

Novel β-keto–enol Pyrazolic Compounds as Potent Antifungal Agents. Design, Synthesis, Crystal Structure, DFT, Homology Modeling, and Docking Studies

NBO, nonlinear optical and thermodynamic properties of 10-Acetyl-10H-phenothiazine 5-oxide

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe++ Ions from wastewater in oil field

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Product

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About

Experimental and theoretical study on triazole derivatives as chelating agents to remove Fe⁺⁺ Ions from wastewater in oil field