Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO–LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations

Mathammal, R.; Monisha, N.R.; Yasaswini, S.; Krishnakumar, V.

doi:10.1016/j.saa.2014.11.057

Cited by 16 publications

(4 citation statements)

References 16 publications

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“…The DOS spectrum graphically represents the occupied and unoccupied molecular orbitals of the corresponding molecule [31]. DOS contributions reinforced the information gathered by FMOs.…”

Section: Frontier Molecular Orbitals and Chemical Reactivity Descriptorsmentioning

confidence: 69%

Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction

Celik

2022

Sakarya University Journal of Science

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This study reports 1-(4-Fluorophenyl)Piperazine molecule structural and electronic properties calculated at the DFT/B3LYP level. A potential energy surface scan along the rotational bonds discovered the most stable minimum energy conformer of the title compound. Frontier molecular orbitals (FMO) analyses, density of state (DOS), molecular electrostatic potential (MEP), and global and chemical reactivity descriptors were also used to investigate the reactivity of the pFPP molecule. In addition, ELF and LOL analysis were performed. In silico biological studies such as drug-likeness, ADME, and toxicity properties were also performed. Molecular docking studies are performed to predict the anti-Alzheimer agent enzyme (AChE) active site of the pFPP. The docking predicts the possibility of a potential drug to improve Alzheimer's disease (AD) treatment.

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“…The DOS spectrum graphically represents the occupied and unoccupied molecular orbitals of the corresponding molecule [31]. DOS contributions reinforced the information gathered by FMOs.…”

Section: Frontier Molecular Orbitals and Chemical Reactivity Descriptorsmentioning

confidence: 69%

Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction

Celik

2022

Sakarya University Journal of Science

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“…Using TMS as an internal standard substance, δ values of sp 3 carbon range between 0 and 60 ppm, sp 2 hybrid carbon is in between 100 and 150 ppm, and the range of δ values of sp hybrid carbon is 60–95 ppm. 17 − 23 …”

Section: Resultsmentioning

confidence: 99%

“…Generally, sp 3 hybrid carbons have a resonance in the high field, sp 2 hybrid carbons have one in the low field, and sp hybrid carbons resonate in between them. Using TMS as an internal standard substance, δ values of sp 3 carbon range between 0 and 60 ppm, sp 2 hybrid carbon is in between 100 and 150 ppm, and the range of δ values of sp hybrid carbon is 60–95 ppm. − …”

Section: Resultsmentioning

confidence: 99%

Synthesis, Molecular Modeling Study, and Quantum-Chemical-Based Investigations of Isoindoline-1,3-diones as Antimycobacterial Agents

et al. 2022

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The condensation of phthalic anhydride afforded structurally modified isoindoline-1,3-dione derivatives with selected amino-containing compounds. The title compounds ( 2 – 30 ) have been characterized by thin-layer chromatography (TLC), infrared spectroscopy, 1 H and 13 C NMR spectroscopy, and mass spectroscopy. All of the compounds were assessed for their antimycobacterial activity toward the H37Rv strain by a dual read-out assay method. Among the synthesized compounds, compound 27 possessed a significant IC 50 of 18 μM, making it the most potent compound of the series. The InhA inhibitory (IC 50 ) activity of compound 27 was 8.65 μM in comparison to Triclosan (1.32 μM). Computational studies like density functional theory (DFT) study, molecular docking, and dynamic simulation studies illustrated the reactivity and stability of the synthesized compounds as InhA inhibitors. A quantum-mechanics-based DFT study was carried out to investigate the molecular and electronic properties, reactivities, and nature of bonding present in the synthesized compounds and theoretical vibrational (IR) and isotropic value ( 1 H and 13 C NMR) calculations.

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“…HOMO-LUMO describes the kinetic stability and chemical reactivity of molecules. A small energy gap between these two states pertains to low kinetic stability and provides high chemical reactivity and vice versa ( Mathammal et al, 2015 ). The histogram plot shows a slightly different pattern of distribution of the NAIs for influenza A and B between the active and inactive groups ( Figs.…”

Section: Resultsmentioning

confidence: 99%

Exploring the chemical space of influenza neuraminidase inhibitors

Anuwongcharoen

Shoombuatong

Tantimongcolwat

et al. 2016

PeerJ

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The fight against the emergence of mutant influenza strains has led to the screening of an increasing number of compounds for inhibitory activity against influenza neuraminidase. This study explores the chemical space of neuraminidase inhibitors (NAIs), which provides an opportunity to obtain further molecular insights regarding the underlying basis of their bioactivity. In particular, a large set of 347 and 175 NAIs against influenza A and B, respectively, was compiled from the literature. Molecular and quantum chemical descriptors were obtained from low-energy conformational structures geometrically optimized at the PM6 level. The bioactivities of NAIs were classified as active or inactive according to their half maximum inhibitory concentration (IC50) value in which IC50 < 1µM and ≥ 10µM were defined as active and inactive compounds, respectively. Interpretable decision rules were derived from a quantitative structure–activity relationship (QSAR) model established using a set of substructure descriptors via decision tree analysis. Univariate analysis, feature importance analysis from decision tree modeling and molecular scaffold analysis were performed on both data sets for discriminating important structural features amongst active and inactive NAIs. Good predictive performance was achieved as deduced from accuracy and Matthews correlation coefficient values in excess of 81% and 0.58, respectively, for both influenza A and B NAIs. Furthermore, molecular docking was employed to investigate the binding modes and their moiety preferences of active NAIs against both influenza A and B neuraminidases. Moreover, novel NAIs with robust binding fitness towards influenza A and B neuraminidase were generated via combinatorial library enumeration and their binding fitness was on par or better than FDA-approved drugs. The results from this study are anticipated to be beneficial for guiding the rational drug design of novel NAIs for treating influenza infections.

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Molecular structure, vibrational analysis (FT-IR, FT-Raman), NMR, UV, NBO and HOMO–LUMO analysis of N,N-Diphenyl Formamide based on DFT calculations

Cited by 16 publications

References 16 publications

Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction

Conformational Analysis and DFT Investigations of 1-(4-Fluorophenyl)Piperazine by ELF and LOL, Inhibitory activity against Alzheimer’s Disease, and ADME Prediction

Synthesis, Molecular Modeling Study, and Quantum-Chemical-Based Investigations of Isoindoline-1,3-diones as Antimycobacterial Agents

Exploring the chemical space of influenza neuraminidase inhibitors

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