Spectroscopic (FT-IR, FT-Raman) investigations, quantum chemical calculations, ADMET and molecular docking studies of phloretin with B-RAF inhibitor

Chemical Papers ◽

10.1007/s11696-021-01576-0 ◽

2021 ◽

Author(s):

M. Govindammal ◽

M. Prasath ◽

M. Selvapandiyan

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Docking Studies ◽

Molecular Docking Studies ◽

Ft Ir ◽

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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

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.129070 ◽

2021 ◽

Vol 1225 ◽

pp. 129070

Author(s):

K. Venil ◽

A. Lakshmi ◽

V. Balachandran ◽

B. Narayana ◽

Vinutha V. Salian

Keyword(s):

Molecular Docking ◽

Chemical Analysis ◽

Quantum Chemical ◽

Docking Studies ◽

Quantum Chemical Analysis ◽

Molecular Docking Studies ◽

Ft Ir ◽

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Conformational analysis, X-ray crystallographic, FT-IR, FT-Raman, DFT, MEP and molecular docking studies on 1-(1-(3-methoxyphenyl) ethylidene) thiosemicarbazide

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.12.026 ◽

2015 ◽

Vol 139 ◽

pp. 321-328 ◽

Author(s):

R.R. Saravanan ◽

S. Seshadri ◽

S. Gunasekaran ◽

R. Mendoza-Meroño ◽

S. Garcia-Granda

Keyword(s):

Molecular Docking ◽

Conformational Analysis ◽

Docking Studies ◽

X Ray ◽

Molecular Docking Studies ◽

Ft Ir ◽

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Synthesis, crystal structure analysis, spectral (NMR, FT-IR, FT-Raman and UV–Vis) investigations, molecular docking studies, antimicrobial studies and quantum chemical calculations of a novel 4-chloro-8-methoxyquinoline-2(1H)-one: An effective antimicrobial agent and an inhibition of DNA gyrase and lanosterol-14α-demethylase enzymes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2016.11.035 ◽

2017 ◽

Vol 1131 ◽

pp. 51-72 ◽

Author(s):

S. Murugavel ◽

S. Sundramoorthy ◽

D. Lakshmanan ◽

R. Subashini ◽

P. Pavan Kumar

Keyword(s):

Crystal Structure ◽

Molecular Docking ◽

Antimicrobial Agent ◽

Quantum Chemical ◽

Docking Studies ◽

Crystal Structure Analysis ◽

Antimicrobial Studies ◽

Ft Ir ◽

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Synthesis, spectroscopic characterization, quantum chemical calculations, evaluation of biological and cytotoxic activities, and molecular docking studies of 2‐hydroxy‐N′‐(4,5,6‐trimethoxy‐2,3‐dihydro‐1H‐inden‐1‐ylidene) benzohydrazide and its Cu(II), Co(II), Ni(II), and Zn(II) complexes

Journal of the Chinese Chemical Society ◽

10.1002/jccs.201800465 ◽

2019 ◽

Vol 66 (12) ◽

pp. 1682-1699 ◽

Author(s):

Sharah A. A. Aldulmani ◽

Abdel‐Nasser M. A. Alaghaz

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Characterization ◽

Docking Studies ◽

Cytotoxic Activities ◽

Molecular Docking Studies

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Synthesis, characterization, ab initio quantum chemical calculations and molecular docking studies of Se bearing phenoxo-bridged bimetallic Ni(II) complexes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128771 ◽

2020 ◽

Vol 1221 ◽

pp. 128771

Author(s):

Ashish Kumar Asatkar ◽

Vinay K. Verma ◽

Mridula Guin ◽

Preeti Jain ◽

R.J. Butcher

Keyword(s):

Molecular Docking ◽

Ab Initio ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Docking Studies ◽

Molecular Docking Studies

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Quantum chemical calculations, Hirshfeld surface analysis, and molecular docking studies of antibacterial (E)-N′-((1H-Indol-3-yl)methylene)-4-bromobenzohydrazide

Spectroscopy Letters ◽

10.1080/00387010.2019.1651339 ◽

2019 ◽

Vol 52 (7) ◽

pp. 398-412

Author(s):

Aslı Eşme

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Surface Analysis ◽

Quantum Chemical ◽

Docking Studies ◽

Hirshfeld Surface ◽

Hirshfeld Surface Analysis ◽

Molecular Docking Studies

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Vibrational Spectroscopic Studies (FT-IR, FT-Raman, UV) and Molecular Docking Analysis of Ebilfumin Drugs with Quantum Chemical Calculations

International Journal of Advanced Science and Engineering ◽

10.29294/ijase.5.1.2018.800-817 ◽

2018 ◽

Vol 5 (1) ◽

pp. 800

Author(s):

R. Solaichamy ◽

J. Karpagam ◽

K. Govindarasu

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Spectroscopic Studies ◽

Docking Analysis ◽

Ft Ir ◽

Molecular Docking Analysis ◽

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Spectroscopic (FT-IR, FT Raman and UV-Vis), Quantum Computational and Molecular Docking studies on Propylthiouracil

Analytical Chemistry Letters ◽

10.1080/22297928.2021.1968315 ◽

2021 ◽

Vol 11 (6) ◽

pp. 771-791

Author(s):

A. Anuradha ◽

Rinnu Sara Saji ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Fathima Rizwana B

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Molecular Docking Studies ◽

Ft Ir ◽

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Synthesis, quantum chemical calculations and molecular docking studies of 2-ethoxy-4[(2-trifluromethyl-phenylimino)methyl]phenol

Molecular Physics ◽

10.1080/00268976.2020.1781945 ◽

2020 ◽

Vol 118 (24) ◽

pp. e1781945

Author(s):

Towseef Ahmad Hajam ◽

H. Saleem ◽

M. Syed Ali Padhusha ◽

K. K. Mohammed Ameen

Keyword(s):

Molecular Docking ◽

Quantum Chemical Calculations ◽

Quantum Chemical ◽

Docking Studies ◽

Molecular Docking Studies

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Quantum Mechanical Study, Spectroscopic (FT-IR, FT-Raman and UV-Vis) Study, NBO, NLO Analysis and Molecular Docking Studies of 2-Ethoxy-4-(Pyridine-2yliminomethyl)-Phenol

Polycyclic Aromatic Compounds ◽

10.1080/10406638.2021.1896561 ◽

2021 ◽

pp. 1-24

Author(s):

Towseef Ahmad Hajam ◽

H. Saleem ◽

M. Syed Ali Padhusha ◽

K. K. Mohammed Ameen

Keyword(s):

Molecular Docking ◽

Docking Studies ◽

Quantum Mechanical ◽

Molecular Docking Studies ◽

Mechanical Study ◽

Quantum Mechanical Study ◽

Ft Ir ◽

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