4.3 Article

Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ)

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 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

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

Experimental spectroscopic, Quantum computational, Hirshfeld surface and molecular docking studies on 3-Pyridinepropionic acid

Sandhya Savita et al.

Summary: The experimental and computational study on 3-pyridine propionic acid (3-PPIA) involved analysis of molecular structure, electronic properties, drug-likeness, and interaction with protein receptors. The results suggest potential applications in the medical field, indicating the molecule's pharmacological activity and drug-like nature.

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 Crystallography

Synthesis and crystal structures of a bis(3-hydroxy-cyclohex-2-en-1-one) and two hexahydroquinoline derivatives

Scott A. Steiger et al.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2020)

Article Biology

Spectroscopic, quantum computational and molecular docking studies on 1-phenylcyclopentane carboxylic acid

B. R. Raajaraman et al.

COMPUTATIONAL BIOLOGY AND CHEMISTRY (2019)

Article Biochemistry & Molecular Biology

A model of atomic compressibility and its application in QSAR domain for toxicological property prediction

Hiteshi Tandon et al.

JOURNAL OF MOLECULAR MODELING (2019)

Article Biochemistry & Molecular Biology

Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase

Huiying Li et al.

BIOCHEMISTRY (2016)

Article Thermodynamics

Structuring of water in the new generation ionic liquid - Comparative experimental and theoretical study

Milan Vranes et al.

JOURNAL OF CHEMICAL THERMODYNAMICS (2016)

Article Spectroscopy

Spectroscopic (FT-IR, FT-Raman, UV and NMR) investigation on 1-phenyl-2-nitropropene by quantum computational calculations

S. Xavier et al.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2015)

Article Chemistry, Multidisciplinary

Crystal structure refinement with SHELXL

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA SECTION C-STRUCTURAL CHEMISTRY (2015)

Article Chemistry, Medicinal

iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach

Antoine Daina et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2014)

Article Chemistry, Organic

Synthesis, and the antioxidant, neuroprotective and P-glycoprotein induction activity of 4-arylquinoline-2-carboxylates

Jaideep B. Bharate et al.

ORGANIC & BIOMOLECULAR CHEMISTRY (2014)

Article Spectroscopy

The spectroscopic (FT-IR, FT-Raman, UV and NMR) first order hyperpolarizability and HOMO-LUMO analysis of dansyl chloride

M. Karabacak et al.

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

Article Spectroscopy

FTIR, FT-RAMAN, NMR, spectra, normal co-ordinate analysis, NBO, NLO and DFT calculation of N,N-diethyl-4-methylpiperazine-1-carboxamide molecule

S. Muthu et al.

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

Article Chemistry, Medicinal

Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery

Xuan-Yu Meng et al.

Current Computer-Aided Drug Design (2012)

Article Chemistry, Physical

Intrinsic catalytic activity of an acidic ionic liquid as a solvent for quinazoline synthesis

Vikas S. Patil et al.

CATALYSIS SCIENCE & TECHNOLOGY (2012)

Article Chemistry, Multidisciplinary

AutoDock4 and AutoDockTools4: Automated Docking with Selective Receptor Flexibility

Garrett M. Morris et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)

Article Chemistry, Physical

Quadratic response functions in the relativistic four-component Kohn-Sham approximation

Johan Henriksson et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

A short history of SHELX

George M. Sheldrick

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES (2008)

Article Biochemistry & Molecular Biology

Antifungal properties of new series of quinoline derivatives

R Musiol et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2006)

Article Biochemistry & Molecular Biology

Electrophilicity as a possible descriptor for toxicity prediction

DR Roy et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2005)

Article Chemistry, Physical

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

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Biochemistry & Molecular Biology

Electrophillicity index as a possible descriptor of biological activity

R Parthasarathi et al.

BIOORGANIC & MEDICINAL CHEMISTRY (2004)

Article Chemistry, Multidisciplinary

UCSF chimera - A visualization system for exploratory research and analysis

EF Pettersen et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)

Article Chemistry, Organic

A novel TMSI-mediated synthesis of Hantzsch 1,4-dihydropyridines at ambient temperature

G Sabitha et al.

TETRAHEDRON LETTERS (2003)

Article Chemistry, Medicinal

Synthesis and antibacterial evaluation of certain quinolone derivatives

YL Chen et al.

JOURNAL OF MEDICINAL CHEMISTRY (2001)