Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular docking studies
出版年份 2021 全文链接
标题
Experimental spectroscopic and quantum computational analysis of pyridine-2,6-dicarboxalic acid with molecular docking studies
作者
关键词
NMR, Hirshfeld surface analysis, Molecular docking, ELF
出版物
JOURNAL OF MOLECULAR STRUCTURE
Volume 1245, Issue -, Pages 131046
出版商
Elsevier BV
发表日期
2021-07-07
DOI
10.1016/j.molstruc.2021.131046
参考文献
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。- A tetrachlorocobaltate(II) salt with 2-amino-5-picolinium: Synthesis, theoretical and experimental characterization
- (2020) Mariem Tahenti et al. JOURNAL OF MOLECULAR STRUCTURE
- Experimental, computational, and in silico analysis of (C8H14N2)2[CdCl6] compound
- (2020) Ikram Jomaa et al. JOURNAL OF MOLECULAR STRUCTURE
- Quantum computational, spectroscopic investigations on ampyra (4-aminopyridine) by dft/td-dft with different solvents and molecular docking studies
- (2020) Nazia Siddiqui et al. JOURNAL OF MOLECULAR STRUCTURE
- Cobalt (II), zirconium(IV), calcium(II) complexes with dipicolinic acid and imidazole derivatives: X-ray studies, thermal analyses, evaluation as in vitro antibacterial and cytotoxic agents
- (2018) Sara Abdolmaleki et al. INORGANICA CHIMICA ACTA
- Biophysical and computational comparison on the binding affinity of three important nutrients to β-lactoglobulin: folic acid, ascorbic acid and vitamin K3
- (2017) Somaye Shahraki et al. JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
- SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules
- (2017) Antoine Daina et al. Scientific Reports
- Electrostatic Control of Isoform Selective Inhibitor Binding in Nitric Oxide Synthase
- (2016) Huiying Li et al. BIOCHEMISTRY
- Molecular structure, vibrational spectral assignments (FT-IR and FT-RAMAN), NMR, NBO, HOMO-LUMO and NLO properties of O-methoxybenzaldehyde based on DFT calculations
- (2016) P. Vennila et al. JOURNAL OF MOLECULAR STRUCTURE
- The thermal and detailed kinetic analysis of dipicolinate complexes
- (2016) Nazlı Uzun et al. JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
- Spectroscopic (IR, Raman, NMR), thermal and theoretical (DFT) study of alkali metal dipicolinates (2,6) and quinolinates (2,3)
- (2016) G. Świderski et al. Arabian Journal of Chemistry
- Mixed-ligand complex formation equilibria of vanadium(III) with picolinic and dipicolinic acids with some dicarboxylic acids (oxalic, malonic, and phthalic acids) studied in 3.0 M KCl at 25 °C
- (2015) Ana Esteves et al. CHEMICAL SPECIATION AND BIOAVAILABILITY
- Increased dipicolinic acid production with an enhancedspoVFoperon inBacillus subtilisand medium optimization
- (2014) Fumikazu Takahashi et al. BIOSCIENCE BIOTECHNOLOGY AND BIOCHEMISTRY
- iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach
- (2014) Antoine Daina et al. Journal of Chemical Information and Modeling
- Molecular Docking: A Powerful Approach for Structure-Based Drug Discovery
- (2012) Xuan-Yu Meng et al. Current Computer-Aided Drug Design
- Chromium(III) and Calcium(II) complexes obtained from dipicolinic acid: Synthesis, characterization, X-Ray crystal structure and solution studies
- (2012) Z. Aghajani et al. Journal of the Iranian Chemical Society
- Molecular structure investigation and spectroscopic studies on 2,3-difluorophenylboronic acid: A combined experimental and theoretical analysis
- (2012) Mehmet Karabacak et al. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Multiwfn: A multifunctional wavefunction analyzer
- (2011) Tian Lu et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- The ORCA program system
- (2011) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Principles of early drug discovery
- (2010) JP Hughes et al. BRITISH JOURNAL OF PHARMACOLOGY
- Advances and Challenges in Protein-Ligand Docking
- (2010) Sheng-You Huang et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Investigation of the Interaction between Berberine and Human Serum Albumin
- (2009) Yan-Jun Hu et al. BIOMACROMOLECULES
- Palladium(II) Complexes Containing Dipicolinic Acid (DPA), Iminodiacetic Acid (IDA), and Various Biologically Important Ligands
- (2009) Hassan A. Ewais et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Hirshfeld surface analysis
- (2008) Mark A. Spackman et al. CRYSTENGCOMM
- Assessing drug-likeness – what are we missing?
- (2008) Giulio Vistoli et al. DRUG DISCOVERY TODAY
- Anharmonic effects on theoretical IR line shapes of medium strong H(D) bonds
- (2008) Noureddine Issaoui et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAdd your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload Now