4.7 Article

Schiff base (Z)-4-((furan-2-ylmethylene)amino) benzenesulfonamide: Synthesis, solvent interactions through hydrogen bond, structural and spectral properties, quantum chemical modeling and biological studies

Related references

Note: Only part of the references are listed.
Article Chemistry, Multidisciplinary

Developing Efficient Small Molecule Acceptors with sp2-Hybridized Nitrogen at Different Positions by Density Functional Theory Calculations, Molecular Dynamics Simulations and Machine Learning

Asif Mahmood et al.

Summary: This study investigates the effect of nitrogen substitution on the performance of small molecule acceptors in organic solar cells. The results suggest that nitrogen substitution at the end-capping group is a better strategy for designing efficient small molecule acceptors.

CHEMISTRY-A EUROPEAN JOURNAL (2022)

Article Chemistry, Organic

Qualitative and Quantitative Assessment of Hydrocarbons in Soil Profiles of Auto-Mechanic Workshop: A Case Study of Akure City, Nigeria

Adenike Bosede Alabi et al.

Summary: This study qualitatively and quantitatively assessed the TPH and PAH contents in soils collected from various depths within automobile repair workshops in Akure metropolis, Nigeria, using GC-MS. The results indicated that the soils were highly contaminated and could negatively impact ground and surface water quality.

POLYCYCLIC AROMATIC COMPOUNDS (2021)

Article Chemistry, Physical

Electrostatic potentials at the nuclei of atoms and molecules

Peter Politzer et al.

Summary: The electrostatic potential at the nucleus is a characteristic property of an atom, which can be used to express the energies of atoms and molecules. Molecular energies can be written as sums of atomic contributions, without explicit interatomic terms. This study supports the validity of the atoms-in-molecules concept.

THEORETICAL CHEMISTRY ACCOUNTS (2021)

Article Chemistry, Physical

Synthesis of three quasi liquid Schiff bases between hexanal and adenine, cytosine, and l-leucine, structural interpretation, quantum mechanical studies and biological activity prediction

P. Surendar et al.

Summary: The study synthesized quasi liquid Schiff bases using hexanal and other natural biomolecules, with cytosine Schiff base showing excellent light harvesting properties and potential DNA Lyase inhibition and anti-eczematic properties. Spectral analysis and theoretical simulations were used to characterize the compounds.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Multidisciplinary

Synthesis, spectral and quantum mechanical studies and molecular docking studies of Schiff base (E)2-hydroxy-5-(((4-(N-pyrimidin-2-yl)sulfamoyl)phenyl)imino)methyl benzoic acid from 5-formyl salicylic acid and sulfadiazine

N. Elangovan et al.

Summary: A new compound 5FSADA was synthesized and characterized using various experimental and computational methods, showing excellent drug likeness and anti-infective properties.

JOURNAL OF THE INDIAN CHEMICAL SOCIETY (2021)

Article Chemistry, Physical

Excited-state electronic properties, structural studies, noncovalent interactions, and inhibition of the novel severe acute respiratory syndrome coronavirus 2 proteins in Ripretinib by first-principle simulations

Fahad A. Alharthi et al.

Summary: This study investigated Ripretinib using electronic modeling and molecular mechanics to determine its composition, chemical features, and bioactivity, and found that it strongly docks with three known SARS-CoV-2 proteins.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

The proton sponge 1,8-bis(dimethylamino)naphthalene: The quicker-picker-upper also for s-block metal cations?

Utsab Bhattacharyya et al.

Summary: Research on 1,8-bis-(dimethylamino)-naphthalene suggests that it has a higher affinity for Be++ compared to other metal ions, leading to the proposition of referring to it as a beryllium ion sponge.

CHEMICAL PHYSICS LETTERS (2021)

Article Chemistry, Physical

Synthesis, structural investigation, computational study, antimicrobial activity and molecular docking studies of novel synthesized (E)-4-((pyridine-4-ylmethylene)amino)-N-(pyrimidin-2-yl)benzenesulfonamide from pyridine-4-carboxaldehyde and sulfadiazine

N. Elangovan et al.

Summary: A new compound PY4DA was synthesized and characterized using various spectroscopic techniques, and its antimicrobial activity was studied. Theoretical methods, FTIR, NMR, UV-Vis spectroscopy, as well as ADMET calculations were used to analyze the properties of the compound. The study also included molecular docking analysis using software tools like Auto-dock/Vina and Discovery Studio.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Spectroscopy

Adsorption of the drug bempedoic acid over different 2D/3D nanosurfaces and enhancement of Raman activity enabling ultrasensitive detection: First principle analysis

Utsab Bhattacharyya et al.

Summary: This study investigates the interaction between nanoclusters and bempedoic acid, showing that the drug can be adsorbed by these nanoclusters. The results suggest that nanoclusters may serve as effective drug delivery systems, particularly for bempedoic acid.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2021)

Article Physics, Condensed Matter

Distinguishing between chemical bonding and physical binding using electron localization function (ELF)

Konstantinos Koumpouras et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2020)

Article Chemistry, Physical

The ORCA quantum chemistry program package

Frank Neese et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

Article Chemistry, Multidisciplinary

Assessing the validity ofDLPNO-CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions

Pedro Paiva et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)

Article Chemistry, Organic

Beauty in Chemistry: Making Artistic Molecules with Schiff Bases

Luigi Fabbrizzi

JOURNAL OF ORGANIC CHEMISTRY (2020)

Review Chemistry, Multidisciplinary

A review on biological activities of Schiff base, hydrazone, and oxime derivatives of curcumin

Sakineh Omidi et al.

RSC ADVANCES (2020)

Article Biochemistry & Molecular Biology

An Occam's razor approach to chemical hardness: lex parsimoniae

Peter Politzer et al.

JOURNAL OF MOLECULAR MODELING (2018)

Article Chemistry, Multidisciplinary

Schiff bases and their complexes: Recent progress in thermal analysis

Wail Al Zoubi et al.

SEPARATION SCIENCE AND TECHNOLOGY (2017)

Article Biochemistry & Molecular Biology

Sulfadiazine Salicylaldehyde-Based Schiff Bases: Synthesis, Antimicrobial Activity and Cytotoxicity

Martin Kratky et al.

MOLECULES (2017)

Article Chemistry, Physical

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

Wolfgang B. Schneider et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

Article Chemistry, Physical

A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

A. Klamt et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory

Dimitrios G. Liakos et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

Article Chemistry, Physical

Synthesis and antibacterial activity of sulfonamides. SAR and DFT studies

Wahida Boufas et al.

JOURNAL OF MOLECULAR STRUCTURE (2014)

Article Thermodynamics

Thermal behavior of tetradentate Schiff base chromium(III) complexes

Beatriz Ambrozini et al.

JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY (2014)

Article Spectroscopy

Computational studies on the anastrozole and letrozole, effective chemotherapy drugs against breast cancer

Hakki Turker Akcay et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)

Article Biochemistry & Molecular Biology

Insights towards sulfonamide drug specificity in α-carbonic anhydrases

Mayank Aggarwal et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2013)

Article Biochemistry & Molecular Biology

QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent

Ramin Miri et al.

JOURNAL OF MOLECULAR MODELING (2013)

Review Biochemistry & Molecular Biology

Schiff Bases: A Short Survey on an Evergreen Chemistry Tool

Wenling Qin et al.

MOLECULES (2013)

Article Spectroscopy

Vibrational energy distribution analysis (VEDA): Scopes and limitations

Michal H. Jamroz

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2013)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Review Chemistry, Multidisciplinary

Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives

Frank Weinhold

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Biochemistry & Molecular Biology

Synthesis, characterization and biological studies of sulfonamide Schiff's bases and some of their metal derivatives

Zahid H. Chohan et al.

JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY (2012)

Review Chemistry, Multidisciplinary

Natural bond orbital methods

Eric D. Glendening et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)

Review Multidisciplinary Sciences

Schiff bases: A short review of their antimicrobial activities

Cleiton M. da Silva et al.

JOURNAL OF ADVANCED RESEARCH (2011)

Article Chemistry, Physical

Prediction of Absolute Solvation Free Energies using Molecular Dynamics Free Energy Perturbation and the OPLS Force Field

Devleena Shivakumar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)

Article Chemistry, Multidisciplinary

Application of a Schiff Base Derived from Sulfanilamide as an Acid-Base Indicator

R. A. Khalil et al.

JOURNAL OF THE IRANIAN CHEMICAL SOCIETY (2009)

Article Chemistry, Multidisciplinary

Localized-orbital locator (LOL) profiles of chemical bonding

Heiko Jacobsen

CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE (2008)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Review Chemistry, Physical

The fundamental nature and role of the electrostatic potential in atoms and molecules

P Politzer et al.

THEORETICAL CHEMISTRY ACCOUNTS (2002)