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

Structural insights into SARS-CoV-2 spike protein and its natural mutants found in Mexican population

(2021) Yudibeth Sixto-López et al.   Scientific Reports

Experimental and Computational Studies on Structure and Energetic Properties of Halogen Derivatives of 2-Deoxy-D-Glucose

(2021) Marcin Ziemniak et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

2‐Deoxy‐ d ‐glucose exploits increased glucose metabolism in cancer and viral‐infected cells: Relevance to its use in India against SARS‐CoV ‐2

(2021) Enrique A. Mesri et al.   IUBMB LIFE

New α-Hydrazinophosphonic acid: Synthesis, characterization, DFT study and in silico prediction of its potential inhibition of SARS-CoV-2 main protease

(2021) Khalissa Benbouguerra et al.   JOURNAL OF MOLECULAR STRUCTURE

Experimental and theoretical analysis of molecular structure, vibrational spectra and biological properties of the new Co(II), Ni(II) and Cu(II) Schiff base metal complexes

(2021) R.V. Sakthivel et al.   JOURNAL OF MOLECULAR STRUCTURE

X-ray transient absorption reveals the 1Au (nπ*) state of pyrazine in electronic relaxation

(2021) Valeriu Scutelnic et al.   Nature Communications

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) P. Vennila et al.   JOURNAL OF MOLECULAR STRUCTURE

New thiophene-derived α-aminophosphonic acids: Synthesis under microwave irradiations, antioxidant and antifungal activities, DFT investigations and SARS-CoV-2 main protease inhibition

(2021) Hamida Tlidjane et al.   JOURNAL OF MOLECULAR STRUCTURE

Evidence of cluster formation of croconic acid with Ag, Au and Cu cages, enhancement of electronic properties and Raman activity

(2021) Jamelah S.Al-Otaibi et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

The effect of travel restrictions on the spread of the 2019 novel coronavirus (COVID-19) outbreak

(2020) Matteo Chinazzi et al.   SCIENCE

The convalescent sera option for containing COVID-19

(2020) Arturo Casadevall et al.   JOURNAL OF CLINICAL INVESTIGATION

The anti‐HIV drug nelfinavir mesylate (Viracept) is a potent inhibitor of cell fusion caused by the SARSCoV‐2 spike (S) glycoprotein warranting further evaluation as an antiviral against COVID‐19 infections

(2020) Farhana Musarrat et al.   JOURNAL OF MEDICAL VIROLOGY

Early dynamics of transmission and control of COVID-19: a mathematical modelling study

(2020) Adam J Kucharski et al.   LANCET INFECTIOUS DISEASES

A systematic review of antibody mediated immunity to coronaviruses: kinetics, correlates of protection, and association with severity

(2020) Angkana T. Huang et al.   Nature Communications

Dynamics of the ACE2–SARS-CoV-2/SARS-CoV spike protein interface reveal unique mechanisms

(2020) Amanat Ali et al.   Scientific Reports

New insights into GluT1 mechanics during glucose transfer

(2019) Tatiana Galochkina et al.   Scientific Reports

Structure of the SARS-CoV nsp12 polymerase bound to nsp7 and nsp8 co-factors

(2019) Robert N. Kirchdoerfer et al.   Nature Communications

2-Deoxy-d-Glucose and Its Analogs: From Diagnostic to Therapeutic Agents

(2019) B. Pajak et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Electrostatic Interactions in Protein Structure, Folding, Binding, and Condensation

(2018) Huan-Xiang Zhou et al.   CHEMICAL REVIEWS

Synthesis, electrochemical and classical evaluation of the antioxidant activity of three α-aminophosphonic acids: Experimental and theoretical investigation

(2018) Mouna Mehri et al.   JOURNAL OF MOLECULAR STRUCTURE

Molecular dynamic simulations, ALIE surface, Fukui functions geometrical, molecular docking and vibrational spectra studies of tetra chloro p and m -xylene

(2018) G. Venkatesh et al.   JOURNAL OF MOLECULAR STRUCTURE

Characterization techniques for nanoparticles: comparison and complementarity upon studying nanoparticle properties

(2018) Stefanos Mourdikoudis et al.   Nanoscale

Synthesis, characterization and computational studies of semicarbazide derivative

(2018) M. Muthukkumar et al.   JOURNAL OF MOLECULAR LIQUIDS

Biomedical Applications for Gold Nanoclusters: Recent Developments and Future Perspectives

(2018) Navdeep Kaur et al.   Nanoscale Research Letters

The antimicrobial activity of nanoparticles: present situation and prospects for the future

(2017) Linlin Wang et al.   International Journal of Nanomedicine

Reconciling contradictory findings: Glucose transporter 1 (GLUT1) functions as an oligomer of allosteric, alternating access transporters

(2017) Kenneth P. Lloyd et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Structural, spectral, DFT and biological studies on macrocyclic mononuclear ruthenium (II) complexes

(2017) M. Muthukkumar et al.   JOURNAL OF MOLECULAR STRUCTURE

Nanoparticles: Properties, applications and toxicities

(2017) Ibrahim Khan et al.   Arabian Journal of Chemistry

Structural, electronic and optical properties of 2,5-dichloro-p-xylene: experimental and theoretical calculations using DFT method

(2017) G. Venkatesh et al.   RSC Advances

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

Cisplatin in cancer therapy: Molecular mechanisms of action

(2014) Shaloam Dasari et al.   EUROPEAN JOURNAL OF PHARMACOLOGY

Structural properties and relative stability of silver-doped gold clusters AgAun−1 (n=3–13): Density functional calculations

(2014) M.A. Tafoughalt et al.   Computational and Theoretical Chemistry

Biochemical characterization of a recombinant SARS coronavirus nsp12 RNA-dependent RNA polymerase capable of copying viral RNA templates

(2012) Dae-Gyun Ahn et al.   ARCHIVES OF VIROLOGY

Density functional investigation of structural and electronic properties of small bimetallic silver–gold clusters

(2012) M.A. Tafoughalt et al.   PHYSICA B-CONDENSED MATTER

The golden age: gold nanoparticles for biomedicine

(2011) Erik C. Dreaden et al.   CHEMICAL SOCIETY REVIEWS

Zero-dimensional, one-dimensional, two-dimensional and three-dimensional nanostructured materials for advanced electrochemical energy devices

(2011) Jitendra N. Tiwari et al.   PROGRESS IN MATERIALS SCIENCE

Structural Survey of Zinc-Containing Proteins and Development of the Zinc AMBER Force Field (ZAFF)

(2010) Martin B. Peters et al.   Journal of Chemical Theory and Computation

Targeting glucose metabolism with 2-deoxy-D-glucose for improving cancer therapy

(2009) BS Dwarakanath et al.   Future Oncology

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Orbital energies and negative electron affinities from density functional theory: Insight from the integer discontinuity

(2008) Andrew M. Teale et al.   JOURNAL OF CHEMICAL PHYSICS