Synthesis, characterization, DFT calculations, protein binding and molecular docking studies of mononuclear dioxomolybdenum(VI) complexes with ONS donor ligand

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130192 ◽

2021 ◽

pp. 130192

Author(s):

Malini Roy ◽

Debanjana Biswal ◽

Oiendrilla Sarkar ◽

Nikhil Ranjan Pramanik ◽

Suvendu Paul ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Protein Binding ◽

Docking Studies ◽

Donor Ligand ◽

Molecular Docking Studies

Download Full-text

Structural elucidation, theoretical investigation, biological screening and molecular docking studies of metal(II) complexes of NN donor ligand derived from 4-(2-aminopyridin-3-methylene)aminobenzoic acid

BioMetals ◽

10.1007/s10534-021-00293-1 ◽

2021 ◽

Author(s):

Ramaiah Konakanchi ◽

Geetha Swarupa Pamidimalla ◽

Jyothi Prashanth ◽

Togati Naveen ◽

Laxma Reddy Kotha

Keyword(s):

Molecular Docking ◽

Theoretical Investigation ◽

Docking Studies ◽

Structural Elucidation ◽

Aminobenzoic Acid ◽

Biological Screening ◽

Donor Ligand ◽

Molecular Docking Studies

Download Full-text

Multicomponent Synthesis, DFT Calculations and Molecular Docking Studies of Novel Thiazolyl-Pyridazinones as Potential Antimicrobial Agents Against Antibiotic-Resistant Bacteria

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.130180 ◽

2021 ◽

pp. 130180

Author(s):

Saraa Abu-Melha ◽

Zeinab A. Muhammad ◽

Amr S. Abouzid ◽

Mastoura M. Edrees ◽

Ahmed S. Abo Dena ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Antimicrobial Agents ◽

Docking Studies ◽

Resistant Bacteria ◽

Multicomponent Synthesis ◽

Antibiotic Resistant Bacteria ◽

Antibiotic Resistant ◽

Molecular Docking Studies

Download Full-text

Synthesis, Spectral Characterization, DNA/ Protein Binding, DNA Cleavage, Cytotoxicity, Antioxidative and Molecular Docking Studies of Cu(II)Complexes Containing Schiff Base-bpy/Phen Ligands

Journal of Fluorescence ◽

10.1007/s10895-017-2030-5 ◽

2017 ◽

Vol 27 (3) ◽

pp. 953-965 ◽

Author(s):

Berelli Anupama ◽

Airva Aruna ◽

Vijjulatha Manga ◽

Sreekanth Sivan ◽

Madamsetty Vijay Sagar ◽

...

Keyword(s):

Schiff Base ◽

Molecular Docking ◽

Protein Binding ◽

Dna Cleavage ◽

Docking Studies ◽

Spectral Characterization ◽

Molecular Docking Studies

Download Full-text

Synthesis, spectroscopic characterization, DFT calculations, and molecular docking studies of new unsymmetric bishydrazone derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2021.131224 ◽

2021 ◽

pp. 131224

Author(s):

Yeliz Kaya ◽

Ayşe Erçağ ◽

Goncagül Serdaroğlu ◽

Savaş Kaya ◽

Igor Barden Grillo ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Molecular Docking Studies

Download Full-text

Virtual screening, molecular docking studies and DFT calculations of FDA approved compounds similar to the non-nucleoside reverse transcriptase inhibitor (NNRTI) efavirenz

Heliyon ◽

10.1016/j.heliyon.2020.e04642 ◽

2020 ◽

Vol 6 (8) ◽

pp. e04642

Author(s):

Maryam A. Jordaan ◽

Oluwakemi Ebenezer ◽

Nkululeko Damoyi ◽

Michael Shapi

Keyword(s):

Molecular Docking ◽

Virtual Screening ◽

Dft Calculations ◽

Reverse Transcriptase ◽

Nucleoside Reverse Transcriptase Inhibitor ◽

Transcriptase Inhibitor ◽

Docking Studies ◽

Molecular Docking Studies ◽

Reverse Transcriptase Inhibitor

Download Full-text

Molecular docking studies, structural and spectroscopic properties of monomeric and dimeric species of benzofuran-carboxylic acids derivatives: DFT calculations and biological activities

Computational Biology and Chemistry ◽

10.1016/j.compbiolchem.2020.107311 ◽

2020 ◽

Vol 87 ◽

pp. 107311 ◽

Author(s):

Abir Sagaama ◽

Olfa Noureddine ◽

Silvia Antonia Brandán ◽

Anna Jarczyk- Jędryka ◽

Henryk T. Flakus ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Carboxylic Acids ◽

Biological Activities ◽

Spectroscopic Properties ◽

Docking Studies ◽

Molecular Docking Studies

Download Full-text

Spectroscopic characterization of hydroxyquinoline derivatives with bromine and iodine atoms and theoretical investigation by DFT calculations, MD simulations and molecular docking studies

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.04.077 ◽

2018 ◽

Vol 1167 ◽

pp. 95-106 ◽

Author(s):

B. Sureshkumar ◽

Y.Sheena Mary ◽

K.S. Resmi ◽

S. Suma ◽

Stevan Armaković ◽

...

Keyword(s):

Molecular Docking ◽

Dft Calculations ◽

Theoretical Investigation ◽

Md Simulations ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Molecular Docking Studies

Download Full-text

Synthesis, crystal structure, spectroscopic characterization, Hirshfeld surface analysis, molecular docking studies and DFT calculations, and antioxidant activity of 2-oxo-1,2-dihydroquinoline-4-carboxylate derivatives

Journal of Molecular Structure ◽

10.1016/j.molstruc.2019.03.103 ◽

2019 ◽

Vol 1188 ◽

pp. 255-268 ◽

Author(s):

Yassir Filali Baba ◽

Yusuf Sert ◽

Youssef Kandri Rodi ◽

Sonia Hayani ◽

Joel T. Mague ◽

...

Keyword(s):

Crystal Structure ◽

Antioxidant Activity ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

Download Full-text

Crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking studies on pyridine derivatives as potential inhibitors of NAMPT

Chemical Data Collections ◽

10.1016/j.cdc.2019.100262 ◽

2019 ◽

Vol 23 ◽

pp. 100262

Author(s):

M. Venkateshan ◽

R. Vishnu Priya ◽

M. Muthu ◽

J. Suresh ◽

R. Ranjith Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Dft Calculations ◽

Surface Analysis ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Pyridine Derivatives ◽

Molecular Docking Studies ◽

Potential Inhibitors

Download Full-text

Synthesis, DNA/protein binding, molecular docking, DNA cleavage and in vitro anticancer activity of nickel(ii) bis(thiosemicarbazone) complexes

RSC Advances ◽

10.1039/c5ra04498g ◽

2015 ◽

Vol 5 (57) ◽

pp. 46031-46049 ◽

Author(s):

Jebiti Haribabu ◽

Kumaramangalam Jeyalakshmi ◽

Yuvaraj Arun ◽

Nattamai S. P. Bhuvanesh ◽

Paramasivan Thirumalai Perumal ◽

...

Keyword(s):

Molecular Docking ◽

Protein Binding ◽

Anticancer Activity ◽

Dna Cleavage ◽

Docking Studies ◽

Molecular Docking Studies ◽

Thiosemicarbazone Complexes ◽

Cytotoxic nickel(ii) complexes with an N-substituted isatin thiosemicarbazone were synthesized and their interaction with CT DNA and BSA protein was investigated, which was supported by molecular docking studies.

Download Full-text