Structural, Spectral, Molecular Docking, and Molecular Dynamics Simulations of Phenylthiophene-2-Carboxylate Compounds as Potential Anticancer Agents

[1]  Y. Mary,et al.  Synthesis, Characterization, Molecular Docking and Molecular Dynamics Simulations of Benzamide Derivatives as Potential Anti-Ovarian Cancer Agents , 2022, Journal of Molecular Structure.

[2]  S. Srivastava,et al.  Synthesis, Spectroscopic, Crystal Structure, DFT, Hirshfeld Surface and Molecular Docking Analysis of Hexahydroquinoline Derivative (HQ) , 2022, Polycyclic Aromatic Compounds.

[3]  J. Winum,et al.  The importance of sulfur-containing motifs in drug design and discovery , 2022, Expert opinion on drug discovery.

[4]  Y. Sert,et al.  New Heterocyclic Compound as Carbon Steel Corrosion Inhibitor in 1 M H2SO4, High Efficiency at Low Concentration: Experimental and Theoretical Studies , 2022, Journal of Adhesion Science and Technology.

[5]  J. Correa-Basurto,et al.  An investigation on the molecular structure, interaction with metal clusters, anti-Covid-19 ability of 2-deoxy-D-glucose: DFT calculations, MD and docking simulations , 2022, Journal of Molecular Structure.

[6]  N. Dege,et al.  Quantum computational, Spectroscopic Investigations on N-(2-((2-chloro-4,5-dicyanophenyl)amino)ethyl)-4-methylbenzenesulfonamide by DFT/TD-DFT with Different Solvents, Molecular Docking and Drug-Likeness Researches , 2022, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

[7]  S. Kaya,et al.  Synthesis, spectroscopic characterization, molecular docking studies and DFT calculation of novel Mannich base 1-((4-ethylpiperazin-1-yl)(2-hydroxyphenyl)methyl)naphthalen-2-ol , 2021 .

[8]  M. Shahar Yar,et al.  Recent advances and SAR study of 2-substituted benzothiazole scaffold based potent chemotherapeutic agents , 2021, Results in Chemistry.

[9]  I. Gülçin,et al.  Discovery of sulfadrug–pyrrole conjugates as carbonic anhydrase and acetylcholinesterase inhibitors , 2021, Archiv der Pharmazie.

[10]  Shivani Sharma,et al.  Synthesis and antiviral activity of diverse heterocyclic scaffolds , 2021, Chemical biology & drug design.

[11]  Y. Mary,et al.  Stability and reactivity study of bio-molecules brucine and colchicine towards electrophile and nucleophile attacks: Insight from DFT and MD simulations , 2021 .

[12]  P. Vennila,et al.  Synthesis, spectral characterizations, molecular geometries and electronic properties of phenothiazine based organic dyes for dye-sensitized solar cells , 2020, Zeitschrift für Physikalische Chemie.

[13]  P. Vennila,et al.  Synthesis, Molecular structure, Spectral Characterization, Molecular docking and biological activities of (E)-N-(2-methoxy benzylidene) anthracene-2-amine and Co(II), Cu(II) and Zn(II) complexes , 2020 .

[14]  H. Salman,et al.  Corrosion inhibition of carbon steel in 1 M H2SO4 using new Azo Schiff compound: Electrochemical, gravimetric, adsorption, surface and DFT studies , 2020 .

[15]  P. Sharma,et al.  A Review: Medicinally Important Nitrogen Sulphur Containing Heterocycles , 2020 .

[16]  P. Thordarson,et al.  Synthesis, spectrophotometric and DFT studies of new Triazole Schiff bases as selective naked-eye sensors for acetate anion , 2020 .

[17]  Y. Mary,et al.  DFT and MD simulations and molecular docking of co-crystals of octafluoro-1,4-diiodobutane with phenazine and acridine , 2020, Structural Chemistry.

[18]  V. Chandramohan,et al.  Structural insights of metallo-beta-lactamase revealed an effective way of inhibition of enzyme by natural inhibitors , 2020, Journal of biomolecular structure & dynamics.

[19]  Archna,et al.  Thiophene-based derivatives as anticancer agents: An overview on decade's work. , 2020, Bioorganic chemistry.

[20]  Shruti Mishra,et al.  Coumarin: An emerging antiviral agent , 2020, Heliyon.

[21]  R. Rawal,et al.  Role of sulphur-heterocycles in medicinal chemistry: An update. , 2019, European journal of medicinal chemistry.

[22]  Girinath G. Pillai,et al.  Theoretical Studies on the Structure and Various Physico-Chemical and Biological Properties of a Terphenyl Derivative with Immense Anti-Protozoan Activity , 2019, Polycyclic Aromatic Compounds.

[23]  B. Narasimhan,et al.  4-(4-Bromophenyl)-thiazol-2-amine derivatives: synthesis, biological activity and molecular docking study with ADME profile , 2019, BMC Chemistry.

[24]  Robert J. Lee,et al.  Thiophene Derivatives as Anticancer Agents and Their Delivery to Tumor Cells Using Albumin Nanoparticles , 2019, Molecules.

[25]  Y. Mary,et al.  Synthesis, characterization and computational studies of semicarbazide derivative , 2018, Journal of Molecular Liquids.

[26]  M. Kumawat.  Thiazole Containing Heterocycles with Antimalarial Activity. , 2017, Current drug discovery technologies.

[27]  Y. Mary,et al.  Vibrational spectroscopic analysis of cyanopyrazine-2-carboxamide derivatives and investigation of their reactive properties by DFT calculations and molecular dynamics simulations , 2017 .

[28]  M. Govindaraju,et al.  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 .

[29]  Steven H. Liang,et al.  Sulfur Containing Scaffolds in Drugs: Synthesis and Application in Medicinal Chemistry. , 2016, Current topics in medicinal chemistry.

[30]  A. R. Fernandes,et al.  Heterocyclic Anticancer Compounds: Recent Advances and the Paradigm Shift towards the Use of Nanomedicine’s Tool Box , 2015, Molecules.

[31]  Reshma Rani,et al.  Bioactive heterocycles containing endocyclic N-hydroxy groups. , 2015, European journal of medicinal chemistry.

[32]  S. Kaya,et al.  A new method for calculation of molecular hardness: A theoretical study , 2015 .

[33]  Rajendra Kumar,et al.  g_mmpbsa - A GROMACS Tool for High-Throughput MM-PBSA Calculations , 2014, J. Chem. Inf. Model..

[34]  Ute Roessner,et al.  A Historical Overview of Natural Products in Drug Discovery , 2012, Metabolites.

[35]  S. Menon,et al.  Discovery of novel and potent heterocyclic carboxylic acid derivatives as protein tyrosine phosphatase 1B inhibitors. , 2012, Bioorganic & medicinal chemistry letters.

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

[37]  C. Gualerzi,et al.  How to cope with the quest for new antibiotics , 2011, FEBS letters.

[38]  Jean-Philip Piquemal,et al.  NCIPLOT: a program for plotting non-covalent interaction regions. , 2011, Journal of chemical theory and computation.

[39]  S. Mohan,et al.  Spectroscopic (FTIR and FT Raman) analysis and vibrational study on 2,3-dimethyl naphthalene using ab-initio HF and DFT calculations. , 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

[40]  David S. Goodsell,et al.  AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..

[41]  Conrad C. Huang,et al.  UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..

[42]  K Schulten,et al.  VMD: visual molecular dynamics. , 1996, Journal of molecular graphics.

[43]  A. Savin,et al.  Classification of chemical bonds based on topological analysis of electron localization functions , 1994, Nature.

[44]  Axel D. Becke,et al.  A Simple Measure of Electron Localization in Atomic and Molecular-Systems , 1990 .

[45]  L. Curtiss,et al.  Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint , 1988 .

[46]  Hanno Essén,et al.  The characterization of atomic interactions , 1984 .

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