4.6 Article

Quantum computational, spectroscopic (FT-IR, NMR and UV-Vis) profiling, Hirshfeld surface, molecular docking and dynamics simulation studies on pyridine-2,6-dicarbonyl dichloride

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Biochemistry & Molecular Biology

Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives

Dusan S. Dimic et al.

Summary: In this study, four new compounds synthesized from 4-hydroxycoumarin and tyramine/octopamine/norepinephrine/3-methoxytyramine were characterized and analyzed spectroscopically, chromatographically, and structurally. The stability, antitumor activity, and ecotoxicology of these compounds were investigated using experimental and computational methods.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)

Article Chemistry, Physical

Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride

Aysha Fatima et al.

Summary: Phthalic anhydride was studied spectroscopically using various methods such as NMR, FT-IR, and UV-Visible. The analysis revealed insights into the molecular structure optimization, intermolecular interactions, and charge transfer within the molecule. The results showed good agreement between experimental data and computational results, providing important insights for further drug design research.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug

Aysha Fatima et al.

Summary: Sulfanilic acid (SAA) has been studied experimentally and theoretically, and various methods were used for characterization and analysis. The results showed close agreement between experimental and calculated values. Through molecular docking and various analysis methods, multiple characteristics and potential applications of SAA were revealed, including its potential as a candidate molecule for drug development.

JOURNAL OF MOLECULAR LIQUIDS (2022)

Article Chemistry, Physical

Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide

Ghazala Khanum et al.

Summary: 2-amino-N-cyclopropyl-5-ethylthiophene-3-carboxamide (ACPETC) has been synthesized, characterized, and studied using various techniques including experimental methods and theoretical calculations, revealing the structure and properties of the compound.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde

Arun Sharma et al.

Summary: Experimental and theoretical methods were used to analyze various aspects of 2Hydroxy-1-Naphthaldehyde. The study covered molecular geometry, vibrational frequencies, NMR and UV-visible spectra, nonlinear optical properties, and biological activity. The findings provided insights into the reactivity and potential bioactivity of the compound.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material

Aysha Fatima et al.

Summary: In this study, 5-phenylamino-isophthalic acid was synthesized and characterized using experimental and theoretical methods. The results obtained from both approaches showed good agreement. The compound exhibited nonlinear optical characteristics. The study also included analysis of crystal interactions and molecular docking.

JOURNAL OF MOLECULAR STRUCTURE (2022)

Article Chemistry, Physical

Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug

Aysha Fatima et al.

Summary: Sulfaguanidine, an antibiotic drug, was comprehensively analyzed through various spectroscopic and theoretical calculation methods, including vibration frequencies, electron excitation analysis, structural elucidation, and bioactivity calculation.

CHEMICAL PHYSICS LETTERS (2021)

Article Chemistry, Physical

Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate

Aysha Fatima et al.

Summary: A novel compound DAMC was synthesized, characterized, and studied through various spectroscopic and theoretical analyses, revealing its chemical activity and protein docking capabilities.

CHEMICAL PHYSICS LETTERS (2021)

Article Chemistry, Physical

Structural and theoretical analysis, molecular docking/dynamics investigation of 3-(1-m-chloridoethylidene)-chromane-2,4-dione: The role of chlorine atom

Edina H. Avdovic et al.

Summary: This study characterized the obtained compound using X-ray crystallography and vibrational analysis, and confirmed the experimental data accuracy by optimizing the structure with three common functionals. The results indicated that B3LYP-D3BJ could be used for structural and spectral analysis of the investigated compound, emphasizing the important role of the chlorine atom in stability and reactivity.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Physical

Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies

Nazia Siddiqui et al.

Summary: The pyridine derivative ampyra was investigated using density functional theory (DFT) and vibrational spectroscopy. Various parameters such as optimized structure, vibrational frequencies, and binding energies were obtained, and compared with reported spectra. The study confirmed the molecule's bio-active probability and carried out biological studies like drug-likeness and molecular docking.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Physical

Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole

Aysha Fatima et al.

Summary: The study focused on the quantum chemical investigation, surface analysis, and NMR experiments of Sulfathiazole (ST), providing insights into its molecular structure, crystal interactions, and optical properties. Results showed that ST is a potent antimicrobial drug with significant implications in the pharmaceutical sector.

JOURNAL OF MOLECULAR STRUCTURE (2021)

Article Chemistry, Physical

Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method

Aysha Fatima et al.

Summary: In this study, theoretical and experimental methods were used to investigate the compound Trans-4-Hydroxy-L-Proline. Various analyses were performed, including optimization of molecular geometry, vibrational analysis, intermolecular interactions within crystal structure, electronic activity analysis, NLO properties, and drug likeness testing. The study also identified the best ligand-protein interactions with specific protein receptors.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Physical

Exploration of experimental and theoretical properties of 5,5-dimethyl 3-amino-cyclohex-2-en-1-one (AMINE DIMEDONE) by DFT/TD-DFT with ethanol and DMSO as solvents and molecular docking studies

Aysha Fatima et al.

Summary: The compound 5,5-dimethyl 3-amino-cyclohex-2-en-1-one was thoroughly examined with experimental spectroscopies, theoretical studies, and calculations. Additionally, receptor binding and drug likeness studies were carried out.

JOURNAL OF MOLECULAR LIQUIDS (2021)

Article Chemistry, Organic

Chelidamic acid derivatives: Precursors to functionalized pyridyl cryptands & functionalized metal ligands

Harry W. Gibson et al.

Summary: Pyridyl cryptands are excellent hosts for viologens in supramolecular systems. Functionalization is necessary to incorporate these host motifs into useful starting materials. This study synthesized new chelidamic acid derivatives and functionalized pyridyl cryptands.

TETRAHEDRON (2021)

Article Chemistry, Multidisciplinary

Inhibitory activity of quercetin, its metabolite, and standard antiviral drugs towards enzymes essential for SARS-CoV-2: the role of acid-base equilibria

Ziko B. Milanovic et al.

Summary: Efforts are being made globally to find possible cures for SARS-CoV-2, with research showing potential inhibitory effects of certain antiviral drugs against the virus. Additionally, traditional food products containing quercetin and its metabolite have been found to possess potential antiviral properties.

RSC ADVANCES (2021)

Article Chemistry, Multidisciplinary

Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells

Md Al Mamunur Rashid et al.

NANOMATERIALS (2020)

Review Chemistry, Multidisciplinary

Prescribed drugs containing nitrogen heterocycles: an overview

Majid M. Heravi et al.

RSC ADVANCES (2020)

Review Biochemistry & Molecular Biology

Pyridine and Pyrimidine Derivatives as Privileged Scaffolds in Biologically Active Agents

Maria Assunta Chiacchio et al.

CURRENT MEDICINAL CHEMISTRY (2019)

Article Chemistry, Physical

Structural and spectral analysis of 3-metoxytyramine, an important metabolite of dopamine

Dusan Dimic et al.

JOURNAL OF MOLECULAR STRUCTURE (2017)

Review Chemistry, Medicinal

Roles of Pyridine and Pyrimidine Derivatives as Privileged Scaffolds in Anticancer Agents

Supaluk Prachayasittikul et al.

MINI-REVIEWS IN MEDICINAL CHEMISTRY (2017)

Article Chemistry, Medicinal

3-(Piperidin-4-ylmethoxy)pyridine Containing Compounds Are Potent Inhibitors of Lysine Specific Demethylase 1

Fangrui Wu et al.

JOURNAL OF MEDICINAL CHEMISTRY (2016)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Inorganic & Nuclear

In-situ laser synthesis of rare earth aluminate coatings in the system Ln-Al-O (Ln = Y, Gd)

I. de Francisco et al.

SOLID STATE SCIENCES (2011)

Review Chemistry, Multidisciplinary

Multicomponent reactions for the synthesis of pyrroles

Veronica Estevez et al.

CHEMICAL SOCIETY REVIEWS (2010)

Article Chemistry, Physical

Theoretical Infrared Line Shapes of H-Bonds Within the Strong Anharmonic Coupling Theory and Fermi Resonances Effects

Noureddine Issaoui et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)

Article Chemistry, Physical

Molecular dynamics simulations of Ac-3Aib-Cage-3Aib-NHMe

Parvesh Singh et al.

MOLECULAR SIMULATION (2010)

Article Biochemistry & Molecular Biology

Synthesis of Some New Pyridine-2,6-carboxamide-derived Schiff Bases as Potential Antimicrobial Agents

Mohamed A. Al-Omar et al.

MOLECULES (2010)

Article Spectroscopy

Structural and spectroscopic studies on 2-pyranones

Pallavi Thul et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2010)

Article Spectroscopy

Vibrational spectroscopic studies and DFT calculations of 4-aminoantipyrine

J. Swaminathan et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2009)

Article Chemistry, Multidisciplinary

Pyridine-imide oligomers

Xiao Li et al.

CHEMICAL COMMUNICATIONS (2008)

Article Chemistry, Medicinal

Synthesis and antibacterial activity of 4,5,6,7-tetrahydro-thieno[3,2-c]pyridine quinolones

Brijesh Kumar Srivastava et al.

BIOORGANIC & MEDICINAL CHEMISTRY LETTERS (2007)

Article Chemistry, Inorganic & Nuclear

Synthesis of some new linear and chiral macrocyclic pyridine carbazides as analgesic and anticonvulsant agents

AGE Amr

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES (2005)

Article Chemistry, Multidisciplinary

UCSF chimera - A visualization system for exploratory research and analysis

EF Pettersen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Multidisciplinary

Fingerprinting intermolecular interactions in molecular crystals

MA Spackman et al.

CRYSTENGCOMM (2002)

Article Chemistry, Multidisciplinary

A novel Cu-assisted cycloisomerization of alkynyl imines: Efficient synthesis of pyrroles and pyrrole-containing heterocycles

AV Kel'in et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2001)