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

Quantum Chemical ◽

Spectroscopic Studies ◽

Docking Analysis ◽

Ft Ir ◽

Quantum chemical calculation, performance of selective antimicrobial activity using molecular docking analysis, RDG and experimental (FT-IR, FT-Raman) investigation of 4-[{2-[3-(4-chlorophenyl)-5-(4-propan-2-yl) phenyl)-4, 5-dihydro- 1H- pyrazol-1-yl]-4-oxo-1, 3- thiazol-5(4H)-ylidene} methyl] benzonitrile

Heliyon ◽

10.1016/j.heliyon.2021.e07634 ◽

2021 ◽

pp. e07634

Author(s):

N. Shanmugapriya ◽

V. Balachandran ◽

B. Revathi ◽

B. Narayana ◽

Vinutha V. Salian ◽

...

Keyword(s):

Antimicrobial Activity ◽

Molecular Docking ◽

Quantum Chemical Calculation ◽

Quantum Chemical ◽

Chemical Calculation ◽

Docking Analysis ◽

Ft Ir ◽

Selective Antimicrobial Activity ◽

Spectroscopic investigation (FT-IR, FT-Raman), HOMO-LUMO, NBO, and molecular docking analysis of N -ethyl- N -nitrosourea, a potential anticancer agent

Journal of Molecular Structure ◽

10.1016/j.molstruc.2017.10.012 ◽

2018 ◽

Vol 1154 ◽

pp. 39-50 ◽

Cited By ~ 2

Author(s):

Priyanka Singh ◽

S.S. Islam ◽

Hilal Ahmad ◽

A. Prabaharan

Keyword(s):

Molecular Docking ◽

Spectroscopic Investigation ◽

Anticancer Agent ◽

Docking Analysis ◽

Ft Ir ◽

Homo Lumo ◽

Spectroscopic, quantum chemical calculations, and molecular docking analysis of 3-Chlorophenyl boronic acid

Spectroscopy Letters ◽

10.1080/00387010.2020.1834410 ◽

2020 ◽

Vol 53 (10) ◽

pp. 778-792

Author(s):

A. Jeelani ◽

S. Muthu ◽

B. R. Raajaraman ◽

S. Sevvanthi

Keyword(s):

Molecular Docking ◽

Boronic Acid ◽

Quantum Chemical ◽

Docking Analysis ◽

Molecular Docking Analysis

Probing the spectral response of a new class of bioactive pyrazoline derivative in homogeneous solvents and cyclodextrin nanocavities: a spectroscopic exploration appended by quantum chemical calculations and molecular docking analysis

RSC Advances ◽

10.1039/c3ra40749g ◽

2013 ◽

Vol 3 (21) ◽

pp. 8071 ◽

Cited By ~ 15

Author(s):

Soumya Sundar Mati ◽

Sunandan Sarkar ◽

Soumyadipta Rakshit ◽

Arindam Sarkar ◽

Subhash Chandra Bhattacharya

Keyword(s):

Molecular Docking ◽

Quantum Chemical ◽

Spectral Response ◽

Docking Analysis ◽

New Class ◽

Pyrazoline Derivative ◽

Molecular Docking Analysis

Vibrational spectroscopic studies (FT-IR, FT-Raman, SERS) and quantum chemical calculations on cyclobenzaprinium salicylate

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.10.020 ◽

2014 ◽

Vol 120 ◽

pp. 340-350 ◽

Cited By ~ 22

Author(s):

Y. Shyma Mary ◽

P.J. Jojo ◽

Christian Van Alsenoy ◽

Manpreet Kaur ◽

M.S. Siddegowda ◽

...

Keyword(s):

Quantum Chemical ◽

Spectroscopic Studies ◽

Ft Ir ◽

Quantum chemical calculations, spectroscopic investigation and molecular docking analysis of 4-chloro-N-methylpyridine-2-carboxamide

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.128053 ◽

2020 ◽

Vol 1210 ◽

pp. 128053

Author(s):

Aarthi K V ◽

Hemamalini Rajagopal ◽

S. Muthu ◽

V. Jayanthi ◽

R. Girija

Keyword(s):

Molecular Docking ◽

Spectroscopic Investigation ◽

Quantum Chemical ◽

Docking Analysis ◽

Molecular Docking Analysis

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 ◽

Docking Studies ◽

Molecular Docking Studies ◽

Ft Ir ◽

Vibrational spectroscopic studies (FT-IR, FT-Raman) and quantum chemical calculations on 5-(Adamantan-1-yl)-3-[(4-fluoroanilino)methyl]-2,3-dihydro-1,3,4-oxadiazole-2-thione, a potential chemotherapeutic agent

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.06.035 ◽

2014 ◽

Vol 133 ◽

pp. 605-618 ◽

Cited By ~ 10

Author(s):

Ebtehal S. Al-Abdullah ◽

Sr.S.H.Roseline Sebastian ◽

Reem I. Al-Wabli ◽

Ali A. El-Emam ◽

C.Yohannan Panicker ◽

...

Keyword(s):

Quantum Chemical ◽

Chemotherapeutic Agent ◽

Spectroscopic Studies ◽

Ft Ir ◽

Quantum computational studies, spectroscopic (FT-IR, FT-Raman and UV–Vis) profiling, natural hybrid orbital and molecular docking analysis on 2,4 Dibromoaniline

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.02.022 ◽

2018 ◽

Vol 1160 ◽

pp. 393-405 ◽

Cited By ~ 40

Author(s):

Christina Susan Abraham ◽

Johanan Christian Prasana ◽

S. Muthu ◽

Fathima Rizwana B ◽

M. Raja

Keyword(s):

Molecular Docking ◽

Computational Studies ◽

Natural Hybrid ◽

Docking Analysis ◽

Hybrid Orbital ◽

Ft Ir ◽

Natural Hybrid Orbital ◽

Spectroscopic (FT-IR, FT-Raman, UV-Visible), Quantum Mechanical Based Computational Studies and Molecular Docking Analysis of 2-Amino-3,5-dichloropyridine

Analytical Chemistry Letters ◽

10.1080/22297928.2021.1981440 ◽

2021 ◽

Vol 11 (6) ◽

pp. 848-861

Author(s):

S. Selvakumari ◽

C. Venkataraju ◽

S. Muthu ◽

Ahmad Irfan ◽

S. Sevvanthi ◽

...

Keyword(s):

Molecular Docking ◽

Quantum Mechanical ◽

Computational Studies ◽

Docking Analysis ◽

Ft Ir ◽

Uv Visible ◽