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。Synthesis, Crystallographic, Quantum Chemical, Antitumor, and Molecular Docking/Dynamic Studies of 4-Hydroxycoumarin-Neurotransmitter Derivatives
Dusan S. Dimic et al.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2022)
Computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on phthalic anhydride
Aysha Fatima et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Quantum computational, spectroscopic, Hirshfeld surface, electronic state and molecular docking studies on sulfanilic acid: An anti-bacterial drug
Aysha Fatima et al.
JOURNAL OF MOLECULAR LIQUIDS (2022)
Synthesis, single crystal, characterization and computational study of 2-amino-N-cyclopropyl-5-ethyl-thiophene-3-carboxamide
Ghazala Khanum et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Conformational stability, quantum computational, spectroscopic, molecular docking and molecular dynamic simulation study of 2-hydroxy-1-naphthaldehyde
Arun Sharma et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Synthesis, crystal structure, characterization, Hirshfeld analysis, molecular docking and DFT calculations of 5-Phenylamino-isophthalic acid: A good NLO material
Aysha Fatima et al.
JOURNAL OF MOLECULAR STRUCTURE (2022)
Investigations on experimental, theoretical spectroscopic, electronic excitations, molecular docking of Sulfaguanidine (SG): An antibiotic drug
Aysha Fatima et al.
CHEMICAL PHYSICS LETTERS (2021)
Synthesis, computational, spectroscopic, hirshfeld surface, electronic state and molecular docking studies on diethyl-5-amino-3-methylthiophene-2,4-dicarboxylate
Aysha Fatima et al.
CHEMICAL PHYSICS LETTERS (2021)
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.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies
Nazia Siddiqui et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Quantum Chemical, experimental spectroscopic, Hirshfeld surface and molecular docking studies of the anti-microbial drug Sulfathiazole
Aysha Fatima et al.
JOURNAL OF MOLECULAR STRUCTURE (2021)
Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of trans-4-hydroxy-L-proline by DFT method
Aysha Fatima et al.
JOURNAL OF MOLECULAR LIQUIDS (2021)
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.
JOURNAL OF MOLECULAR LIQUIDS (2021)
Chelidamic acid derivatives: Precursors to functionalized pyridyl cryptands & functionalized metal ligands
Harry W. Gibson et al.
TETRAHEDRON (2021)
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.
RSC ADVANCES (2021)
Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n=1, ..., 5): X-ray, DFT, NBO, AIM, and RDG analyses
Feride Akman et al.
JOURNAL OF MOLECULAR MODELING (2020)
Theoretical Investigation of Azobenzene-Based Photochromic Dyes for Dye-Sensitized Solar Cells
Md Al Mamunur Rashid et al.
NANOMATERIALS (2020)
Prescribed drugs containing nitrogen heterocycles: an overview
Majid M. Heravi et al.
RSC ADVANCES (2020)
Searching potential antiviral candidates for the treatment of the 2019 novel coronavirus based on DFT calculations and molecular docking
Abir Sagaama et al.
HELIYON (2020)
Pyridine and Pyrimidine Derivatives as Privileged Scaffolds in Biologically Active Agents
Maria Assunta Chiacchio et al.
CURRENT MEDICINAL CHEMISTRY (2019)
Spectroscopic and quantum/classical mechanics based computational studies to compare the ability of Andrographolide and its derivative to inhibit Nitric Oxide Synthase
A. S. Ben Geoffrey et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2019)
Structural and spectral analysis of 3-metoxytyramine, an important metabolite of dopamine
Dusan Dimic et al.
JOURNAL OF MOLECULAR STRUCTURE (2017)
Roles of Pyridine and Pyrimidine Derivatives as Privileged Scaffolds in Anticancer Agents
Supaluk Prachayasittikul et al.
MINI-REVIEWS IN MEDICINAL CHEMISTRY (2017)
3-(Piperidin-4-ylmethoxy)pyridine Containing Compounds Are Potent Inhibitors of Lysine Specific Demethylase 1
Fangrui Wu et al.
JOURNAL OF MEDICINAL CHEMISTRY (2016)
Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis
Wei Wang et al.
RESEARCH ON CHEMICAL INTERMEDIATES (2016)
A New Class of Nitroanilinic Dimer, the PNA O-Dimer: Electronic Structure and Emission Characteristics of O-Dimeric Aggregates
Nikhil Aggarwal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Heterocyclic Anticancer Compounds: Recent Advances and the Paradigm Shift towards the Use of Nanomedicine's Tool Box
Pedro Martins et al.
MOLECULES (2015)
Experimental and theoretical analysis of lp(center dot center dot center dot)pi intermolecular interactions in derivatives of 1,2,4-triazoles
Rahul Shukla et al.
CRYSTENGCOMM (2014)
FT-IR, FT-Raman, UV, NMR spectra, molecular structure, ESP, NBO and HOMO-LUMO investigation of 2-methylpyridine 1-oxide: A combined experimental and DFT study
D. Shoba et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2014)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Vibrational spectroscopic (FT-IR and FT-Raman) studies, natural bond orbital analysis and molecular electrostatic potential surface of 3-hydroxy-6-methyl-2-nitropyridine
M. Karnan et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2012)
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)
Multicomponent reactions for the synthesis of pyrroles
Veronica Estevez et al.
CHEMICAL SOCIETY REVIEWS (2010)
Synthesis of 2-substituted-N-[4-(1-methyl-4,5-diphenyl-1H-imidazole-2-yl) phenyl]acetamide derivatives and evaluation of their anticancer activity
Yusuf Ozkay et al.
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2010)
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)
New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays
Jonathan B. Baell et al.
JOURNAL OF MEDICINAL CHEMISTRY (2010)
Molecular dynamics simulations of Ac-3Aib-Cage-3Aib-NHMe
Parvesh Singh et al.
MOLECULAR SIMULATION (2010)
Synthesis of Some New Pyridine-2,6-carboxamide-derived Schiff Bases as Potential Antimicrobial Agents
Mohamed A. Al-Omar et al.
MOLECULES (2010)
Structural and spectroscopic studies on 2-pyranones
Pallavi Thul et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2010)
Vibrational spectroscopic studies and DFT calculations of 4-aminoantipyrine
J. Swaminathan et al.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2009)
Pyridine-imide oligomers
Xiao Li et al.
CHEMICAL COMMUNICATIONS (2008)
Infrared spectral density of H-bonds within the strong anharmonic coupling theory:: Indirect relaxation effect
Najeh Rekik et al.
JOURNAL OF MOLECULAR STRUCTURE (2007)
IR spectral density of H-bonds.: Both intrinsic anharmonicity of the fast mode and the H-bond bridge.: Part I:: Anharmonic coupling parameter and temperature effects
Najeh Rekik et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
Infrared spectral density of hydrogen bonds within the strong anharmonic coupling theory:: Quadratic dependence of the angular frequency and the equilibrium position of the fast mode
Najeh Rekik et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2007)
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)
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)
Structural investigation of x,y-bis-(chlorocarbonyl) pyridines derivatives:: strength in diversity -: a disparity of supramolecular packing motifs
MC Grossel et al.
CRYSTENGCOMM (2005)
UCSF chimera - A visualization system for exploratory research and analysis
EF Pettersen et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Fingerprinting intermolecular interactions in molecular crystals
MA Spackman et al.
CRYSTENGCOMM (2002)
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)