Exploring the molecular structure, vibrational spectroscopic, quantum chemical calculation and molecular docking studies of curcumin: A potential PI3K/AKT uptake inhibitor

Quantum Chemical ◽

Docking Studies ◽

Chemical Calculation ◽

Uptake Inhibitor ◽

Probing the structural properties, binding mode and intermolecular interactions of herbacetin against H1N1 neuraminidase using vibrational spectroscopic, quantum chemical calculation and molecular docking studies

Research on Chemical Intermediates ◽

10.1007/s11164-021-04408-8 ◽

2021 ◽

Author(s):

Sathya Bangaru ◽

Prasath Manivannan

Keyword(s):

Molecular Docking ◽

Structural Properties ◽

Intermolecular Interactions ◽

Quantum Chemical ◽

Binding Mode ◽

Docking Studies ◽

Chemical Calculation ◽

Synthesis, molecular structure, quantum chemical analysis, spectroscopic and molecular docking studies of N-(Morpholinomethyl) succinimide using DFT method

Journal of Molecular Structure ◽

10.1016/j.molstruc.2018.07.101 ◽

2019 ◽

Vol 1175 ◽

pp. 609-623 ◽

Cited By ~ 6

Author(s):

K. Sarojinidevi ◽

P. Subramani ◽

Mani Jeeva ◽

N. Sundaraganesan ◽

Maria SusaiBoobalan ◽

...

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Chemical Analysis ◽

Quantum Chemical ◽

Dft Method ◽

Docking Studies ◽

Quantum Chemical Analysis ◽

Molecular structure, spectroscopic (IR, Raman, NMR, UV–vis) and molecular docking studies of an anticancer drug: isoDC81

Materials Today Proceedings ◽

10.1016/j.matpr.2021.07.190 ◽

2021 ◽

Author(s):

Gargi Tiwari ◽

Abhishek Kumar ◽

Dipendra Sharma

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Anticancer Drug ◽

Docking Studies ◽

Investigations of structural, spectral and electronic properties of enrofloxacin and boron complexes via quantum chemical calculation and molecular docking

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2019.05.007 ◽

2019 ◽

Vol 220 ◽

pp. 117102 ◽

Cited By ~ 16

Author(s):

Koray Sayin ◽

Ayhan Üngördü

Keyword(s):

Molecular Docking ◽

Electronic Properties ◽

Quantum Chemical ◽

Chemical Calculation ◽

Boron Complexes

Metal complexes of ferrocenyl-substituted Schiff base: Preparation, characterization, molecular structure, molecular docking studies, and biological investigation

Journal of Organometallic Chemistry ◽

10.1016/j.jorganchem.2020.121113 ◽

2020 ◽

Vol 917 ◽

pp. 121113 ◽

Cited By ~ 4

Author(s):

Walaa H. Mahmoud ◽

Reem G. Deghadi ◽

Gehad G. Mohamed

Keyword(s):

Molecular Structure ◽

Schiff Base ◽

Molecular Docking ◽

Metal Complexes ◽

Docking Studies ◽

Biological Investigation ◽

Structural, Hirshfeld, spectroscopic, quantum chemical and molecular docking studies on 6b′, 7′, 8′, 9′-Tetrahydro-2H,6′H-spiro[acenaphthylene-1,11′-chromeno [3,4-a]pyrrolizine]-2,6′(6a′H,11a′H)-dione

Journal of Molecular Structure ◽

10.1016/j.molstruc.2020.127921 ◽

2020 ◽

Vol 1209 ◽

pp. 127921 ◽

Cited By ~ 1

Author(s):

S. Pangajavalli ◽

R. Ranjithkumar ◽

S. Ramaswamy

Keyword(s):

Molecular Docking ◽

Quantum Chemical ◽

Docking Studies ◽

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 ◽

Cited By ~ 3

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 ◽

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 structure and internal rotation of CH2Cl group of chloropropanone oxime: gas electron diffraction, microwave spectroscopy, and quantum chemical calculation studies

Structural Chemistry ◽

10.1007/s11224-015-0649-x ◽

2015 ◽

Vol 26 (5-6) ◽

pp. 1241-1257 ◽

Cited By ~ 2

Author(s):

Nobuhiko Kuze ◽

Takashi Watado ◽

Yuri Takahashi ◽

Takeshi Sakaizumi ◽

Osamu Ohashi ◽

...

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Internal Rotation ◽

Quantum Chemical ◽

Microwave Spectroscopy ◽

Gas Electron Diffraction ◽

Chemical Calculation

A computational study on molecular structure, multiple interactions, chemical reactivity and molecular docking studies on 6[D (−) α-amino-phenyl-acetamido] penicillanic acid (ampicillin)

Molecular Simulation ◽

10.1080/08927022.2015.1089996 ◽

2015 ◽

Vol 42 (11) ◽

pp. 863-873 ◽

Cited By ~ 8

Author(s):

Anuradha Shukla ◽

Eram Khan ◽

Anubha Srivastava ◽

Poonam Tandon ◽

Kirti Sinha

Keyword(s):

Molecular Structure ◽

Molecular Docking ◽

Computational Study ◽

Chemical Reactivity ◽

Docking Studies ◽

Molecular Docking Studies ◽

Penicillanic Acid ◽

Multiple Interactions