DFT, Molecular Docking, Molecular Dynamics Simulation, MMGBSA Calculation and Hirshfeld Surface Analysis of 5-Sulfosalicylic Acid

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

(2022) Farah Manzer Manhas et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular docking, experimental FT-IR spectra, UV–Vis spectra, vibrational analysis, electronic properties, Fukui function analysis of a potential bioactive agent – Proflavine

(2022) Anoop Kumar Pandey et al.   JOURNAL OF THE INDIAN CHEMICAL SOCIETY

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

(2022) Aysha Fatima et al.   JOURNAL OF MOLECULAR STRUCTURE

5-((1H-imidazol-1-yl)methyl)quinolin-8-ol as potential antiviral SARS-CoV-2 candidate: Synthesis, crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies

(2021) Dhaybia Douche et al.   JOURNAL OF MOLECULAR STRUCTURE

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

(2021) Peter R. Spackman et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Computational repurposing of tamibarotene against triple mutant variant of SARS-CoV-2

(2021) Somdutt Mujwar   COMPUTERS IN BIOLOGY AND MEDICINE

Adsorption behavior of a tri-functionalized imprinted resin with high selectivity for 5-sulfosalicylic acid: Batch experiments and DFT calculation

(2021) Yue Sun et al.   JOURNAL OF HAZARDOUS MATERIALS

Spectroscopic, molecular structure, electronic, Hirshfeld surface, molecular docking, and thermodynamic investigations of Trans-4-Hydroxy-L-Proline by DFT method

(2021) Aysha Fatima et al.   JOURNAL OF MOLECULAR LIQUIDS

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

(2021) Aysha Fatima et al.   JOURNAL OF MOLECULAR LIQUIDS

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

(2021) Aysha Fatima et al.   JOURNAL OF MOLECULAR LIQUIDS

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

(2021) Aysha Fatima et al.   CHEMICAL PHYSICS LETTERS

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

(2021) Aysha Fatima et al.   CHEMICAL PHYSICS LETTERS

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

(2021) Aysha Fatima et al.   JOURNAL OF MOLECULAR STRUCTURE

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

(2021) Aysha Fatima et al.   JOURNAL OF MOLECULAR STRUCTURE

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

(2021) Ghazala Khanum et al.   JOURNAL OF MOLECULAR STRUCTURE

Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses

(2020) Feride Akman et al.   JOURNAL OF MOLECULAR MODELING

Computational Drug Repurposing Approach to Identify Potential Fatty Acid-Binding Protein-4 Inhibitors to Develop Novel Antiobesity Therapy

(2020) Somdutt Mujwar et al.   ASSAY AND DRUG DEVELOPMENT TECHNOLOGIES

A new dinuclear copper (II) complex of 2,5-Furandicarboxyclic acid with 4(5)-Methylimidazole as a high potential α-glucosidase inhibitor: Synthesis, Crystal structure, Cytotoxicity study, and TD/DFT calculations

(2019) Davut Avcı et al.   APPLIED ORGANOMETALLIC CHEMISTRY

Synthesis, crystal structure, spectroscopic characterization and nonlinear optical properties of (Z)-N'-(2,4-dinitrobenzylidene)-2-(quinolin-8-yloxy) acetohydrazide

(2019) N. Boukabcha et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, spectroscopic and molecular docking studies on 2-amino-3-chloro-5-trifluoromethyl pyridine: A potential bioactive agent

(2017) R. Mohamed Asath et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Testing the limits of synthon engineering: salts of salicylic and sulfosalicylic acid with nucleobases and derivatives

(2016) Elise J. C. de Vries et al.   CRYSTENGCOMM

1,2,4-Triazole-based molecular switches: crystal structures, Hirshfeld surface analysis and optical properties

(2016) Damir A. Safin et al.   CRYSTENGCOMM

Synthesis, structural and spectroscopic evaluations and nonlinear optical properties of 3,5-bis(4-methoxyphenyl)-4,5-dihydro-1H-pyrazole-1-carbothioic O-acid

(2015) Ömer Tamer et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

Search for molecular crystals with NLO properties: 5-Sulfosalicylic acid with nicotinamide and isonicotinamide

(2014) Iwona Bryndal et al.   JOURNAL OF MOLECULAR STRUCTURE

Menadione induces the formation of reactive oxygen species and depletion of GSH-mediated apoptosis and inhibits the FAK-mediated cell invasion

(2014) Yun Jeong Kim et al.   NAUNYN-SCHMIEDEBERGS ARCHIVES OF PHARMACOLOGY

2-Hydroxy-5-sulfobenzoic acid: an efficient organocatalyst for the three-component synthesis of 1-amidoalkyl-2-naphthols and 3,4-disubstituted isoxazol-5(4H)-ones

(2014) Hamzeh Kiyani et al.   RESEARCH ON CHEMICAL INTERMEDIATES

A novel 2D chiral silver(I) coordination polymer assembled from 5-sulfosalicylic acid and (2S,4R)-4-hydroxyproline: Synthesis, crystal structure, HOMO–LUMO and NBO analysis

(2013) Yunus Zorlu et al.   JOURNAL OF MOLECULAR STRUCTURE

Co-crystallization of pyridine-2-carboxamide with a series of alkyl dicarboxylic acids with different carbon chain: Crystal structure, spectroscopy and Hirshfeld analysis

(2013) Yang-Hui Luo et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

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

(2010) Parvesh Singh et al.   MOLECULAR SIMULATION

Vitamin K3 Attenuates Cerulein-Induced Acute Pancreatitis Through Inhibition of the Autophagic Pathway

(2010) Ryo Chinzei et al.   PANCREAS

Theoretical infrared line shapes of H-bonds within the strong anharmonic coupling theory and Fermi resonances effects

(2009) Noureddine Issaoui et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Re-evaluation of the conformational structure of sulfadiazine species using NMR and ab initio DFT studies and its implication on sorption and degradation

(2008) Gerd Huschek et al.   CHEMOSPHERE

Anharmonic effects on theoretical IR line shapes of medium strong H(D) bonds

(2008) Noureddine Issaoui et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Syntheses, structures, luminescence, and magnetism of four 3D lanthanide 5-sulfosalicylates

(2008) Rui-Sha Zhou et al.   JOURNAL OF SOLID STATE CHEMISTRY

Preparation of Nb2O5 and N co-doped TiO2 photocatalysts and their enhanced photocatalytic activities under visible light

(2008) Yanfang Shen et al.   RESEARCH ON CHEMICAL INTERMEDIATES

Polymorphism in 3-methyl-4-methoxy-4′-nitrostilbene (MMONS), a highly active NLO material

(2007) Parthapratim Munshi et al.   CRYSTENGCOMM