Modelling of Aminothiophene-Carbonitrile Derivatives as Potential Drug Candidates for Hepatitis B and C

[1]  H. Louis,et al.  Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation , 2022, Journal of the Indian Chemical Society.

[2]  A. Owen,et al.  Antimalarial potential of naphthalene-sulfonic acid derivatives: Molecular electronic properties, vibrational assignments, and in-silico molecular docking studies , 2022, Journal of Molecular Structure.

[3]  E. Ejiofor,et al.  Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment , 2022, Chemical Physics Impact.

[4]  H. Louis,et al.  Reactivity, stability, and thermodynamics of para-methylpyridinium-based ionic liquids: Insight from DFT, NCI, and QTAIM , 2022, Journal of Ionic Liquids.

[5]  B. Ita,et al.  Spectroscopic, conformational analysis, structural benchmarking, excited state dynamics, and the photovoltaic properties of Enalapril and Lisinopril , 2022, Journal of the Indian Chemical Society.

[6]  M. Rahman,et al.  Uridine-Derived 4-Aminophenyl 1-Thioglucosides: DFT Optimized FMO, ADME, and Antiviral Activities Study , 2022, Biointerface Research in Applied Chemistry.

[7]  B. Ita,et al.  Understanding the lithiation mechanisms of pyrenetetrone-based carbonyl compound as cathode material for lithium-ion battery: Insight from first principle density functional theory , 2021, Materials Chemistry and Physics.

[8]  O. C. Enudi,et al.  Synthesis, characterization, DFT, and TD-DFT studies of (E)-5-((4,6-dichloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-(phenyldiazenyl)naphthalene-2,7-diylbis(hydrogen sulfite) , 2021, SN Applied Sciences.

[9]  T. Pawlik,et al.  Early diagnosis and therapeutic strategies for hepatocellular carcinoma: From bench to bedside , 2021, World journal of gastrointestinal oncology.

[10]  A. Khodair,et al.  Synthesis, antiviral, DFT and molecular docking studies of some novel 1,2,4-triazine nucleosides as potential bioactive compounds. , 2021, Carbohydrate research.

[11]  H. Louis,et al.  Vibrational, electronic, spectroscopic properties, and NBO analysis of p-xylene, 3,6-difluoro-p-xylene, 3,6-dichloro-p-xylene and 3,6-dibromo-pxylene: DFT study , 2020, Heliyon.

[12]  Haitao Guo,et al.  Characterization of the Termini of Cytoplasmic Hepatitis B Virus Deproteinated Relaxed Circular DNA , 2020, Journal of Virology.

[13]  I. Ibrahem,et al.  Photophysical, DFT and molecular docking studies of Sm(III) and Eu(III) complexes of newly synthesized coumarin ligand , 2020 .

[14]  Yuchen Xia,et al.  Hepatitis B Virus cccDNA: Formation, Regulation and Therapeutic Potential. , 2020, Antiviral research.

[15]  Kanghong Hu,et al.  Recent advances in the study of hepatitis B virus covalently closed circular DNA , 2017, Virologica Sinica.

[16]  B. Baseia,et al.  Solid state characterization and theoretical study of non-linear optical properties of a Fluoro-N-Acylhydrazide derivative , 2017, PloS one.

[17]  Olivier Michielin,et al.  SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules , 2017, Scientific Reports.

[18]  H. Kusuhara,et al.  Cyclosporin derivatives inhibit hepatitis B virus entry without interfering with NTCP transporter activity , 2016, Journal of Hepatology.

[19]  Xinxin Zhang,et al.  Efficient Inhibition of Hepatitis B Virus Infection by a preS1-binding Peptide , 2016, Scientific Reports.

[20]  E. Glendening,et al.  What is NBO analysis and how is it useful? , 2016 .

[21]  B. S. Saraswat,et al.  Design, spectral characterization, thermal, DFT studies and anticancer cell line activities of Co(II), Ni(II) and Cu(II) complexes of Schiff bases derived from 4-amino-5-(pyridin-4-yl)-4H-1,2,4-triazole-3-thiol. , 2015, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[22]  Douglas E. V. Pires,et al.  pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures , 2015, Journal of medicinal chemistry.

[23]  V. Lohmann,et al.  Cyclosporin A inhibits hepatitis B and hepatitis D virus entry by cyclophilin-independent interference with the NTCP receptor. , 2014, Journal of hepatology.

[24]  Melanie H. Wong,et al.  Structural and Regulatory Elements of HCV NS5B Polymerase – β-Loop and C-Terminal Tail – Are Required for Activity of Allosteric Thumb Site II Inhibitors , 2014, PloS one.

[25]  S. Kapoor,et al.  Recent advances in the treatment of hepatitis C. , 2014, Discovery medicine.

[26]  Marcus D. Hanwell,et al.  Avogadro: an advanced semantic chemical editor, visualization, and analysis platform , 2012, Journal of Cheminformatics.

[27]  J. Dubuisson,et al.  New advances in the molecular biology of hepatitis C virus infection: towards the identification of new treatment targets , 2012, Gut.

[28]  Tian Lu,et al.  Multiwfn: A multifunctional wavefunction analyzer , 2012, J. Comput. Chem..

[29]  Fabien Zoulim,et al.  Hepatitis B virus X protein is essential to initiate and maintain virus replication after infection. , 2011, Journal of hepatology.

[30]  S. Bowyer,et al.  Current laboratory diagnosis of hepatitis B virus infection including 8 years of retrospective laboratory date , 2011 .

[31]  Arthur J. Olson,et al.  AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..

[32]  Gary Larson,et al.  Structure-activity relationship (SAR) studies of quinoxalines as novel HCV NS5B RNA-dependent RNA polymerase inhibitors. , 2007, Bioorganic & medicinal chemistry letters.

[33]  Stefan Grimme,et al.  Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..

[34]  U. Sarkar,et al.  Electrophilicity index. , 2006, Chemical reviews.

[35]  John A. Montgomery,et al.  A complete basis set model chemistry. VII. Use of the minimum population localization method , 2000 .

[36]  Krishnan Raghavachari,et al.  GAUSSIAN-3 THEORY USING DENSITY FUNCTIONAL GEOMETRIES AND ZERO-POINT ENERGIES , 1999 .

[37]  P. Politzer,et al.  Properties of atoms in molecules. IV. Atomic charges in some linear polyatomic molecules , 1972 .

[38]  R. Venkataraghavan,et al.  CONTRIBUTION TO THE INFRARED SPECTRA OF ORGANOSULPHUR COMPOUNDS , 1964 .