Spectroscopic (FT-IR, Raman) analysis and computational study on conformational geometry, AIM and biological activity of cephalexin from DFT and molecular docking approach

Characterization of Zn (l-Proline)2 complex using spectroscopic techniques and DFT analysis

(2020) Bhargab Borah et al.   JOURNAL OF MOLECULAR STRUCTURE

FT-IR and FT-Raman investigation, quantum chemical analysis and molecular docking studies of 5-(4-Propan-2-yl)benzylidene)-2-[3-(4-chlorophenyl)-5[4-(propan-2-yl)phenyl-4,5-dihydro-1H-pyrazol-1-yl]-1,3-thiazol-4(5H)-one

(2020) K. Venil et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic characterization and structural insights of 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl] phenyl 4-methylbenzene-1-sulfonate using vibrational, electronic spectra and quantum chemical calculations

(2020) Rajesh Kumar et al.   JOURNAL OF MOLECULAR STRUCTURE

DNA binding studies of antibiotic drug cephalexin using spectroscopic and molecular docking techniques

(2019) Nahid Shahabadi et al.   NUCLEOSIDES NUCLEOTIDES & NUCLEIC ACIDS

Structural features of 7-methoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5- c ][1,3,5]benzoxadiazocine: Experimental and theoretical (HF and DFT) studies, surface properties (MEP, Hirshfeld)

(2018) Mustafa Kemal Gümüş et al.   JOURNAL OF MOLECULAR STRUCTURE

Deficiency of Carbonic Anhydrase II Results in a Urinary Concentrating Defect

(2018) Devishree Krishnan et al.   Frontiers in Physiology

Synthesis, characterization, HSA interaction and antibacterial activity of a new water-soluble Pt(II) complex containing the drug cephalexin

(2018) Nahid Shahabadi et al.   JOURNAL OF COORDINATION CHEMISTRY

Quantum mechanical, spectroscopic studies and molecular docking analysis on 5,5-diphenylimidazolidine-2,4-dione

(2017) S. Sevvanthi et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic (far or terahertz, mid-infrared and Raman) investigation, thermal analysis and biological activity of piplartine

(2017) Anubha Srivastava et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules

(2017) Antoine Daina et al.   Scientific Reports

Spectroscopic, quantum chemical calculation and molecular docking of dipfluzine

(2016) Karnica Srivastava et al.   JOURNAL OF MOLECULAR STRUCTURE

Structural, vibrational and electronic characterization of 1-benzyl-3-furoyl-1-phenylthiourea: an experimental and theoretical study

(2015) María Eliana Defonsi Lestard et al.   NEW JOURNAL OF CHEMISTRY

SwissTargetPrediction: a web server for target prediction of bioactive small molecules

(2014) David Gfeller et al.   NUCLEIC ACIDS RESEARCH

Quantum chemical studies of structural, vibrational, NBO and hyperpolarizability of ondansetron hydrochloride

(2013) Bhawani Datt Joshi et al.   JOURNAL OF MOLECULAR STRUCTURE

Spectroscopic and quantum chemical study of an alkaloid aristolochic acid I

(2013) Bhawani Datt Joshi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Quantum mechanical study and spectroscopic (FT-IR, FT-Raman, 13C, 1H, UV) study, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 4-[(4-aminobenzene) sulfonyl] aniline by ab initio HF and density functional method

(2012) S. Muthu et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

Red- and Blue-Shifted Hydrogen Bonds: the Bent Rule from Quantum Theory of Atoms in Molecules Perspective

(2011) Sławomir J. Grabowski   JOURNAL OF PHYSICAL CHEMISTRY A

SwissDock, a protein-small molecule docking web service based on EADock DSS

(2011) A. Grosdidier et al.   NUCLEIC ACIDS RESEARCH

FT-IR, UV spectroscopic and DFT quantum chemical study on the molecular conformation, vibrational and electronic transitions of 2-aminoterephthalic acid

(2010) Mehmet Karabacak et al.   JOURNAL OF MOLECULAR STRUCTURE

Synthesis of glutamic acid analogs as potent inhibitors of leukotriene A4 hydrolase

(2008) Thomas A. Kirkland et al.   BIOORGANIC & MEDICINAL CHEMISTRY