The structural, spectroscopic (FT-IR and FT-Raman), and physicochemical
properties of ricobendazole (RBZ) has been presented with the help of
combined experimental and computational approaches. A comparison between
the observed and simulated spectra show good agreement with each other.
The conformational analysis was performed around eight flexible bonds to
predict the most stable conformers, by employing density functional
theory (DFT) at B3LYP/6-311++G(d,p) level. The chemical reactivity has
been demonstrated in terms of frontier molecular orbitals (HOMO-LUMO)
energy gap, molecular electrostatic potential (MEP) surface, and global
reactivity. The local reactivity descriptors explored an idea about the
donor/acceptor/free radical reactive sites present in the molecule.
Natural bond orbital (NBO) analysis was performed to study the
interactions between bonding and antibonding orbitals. The
intramolecular hydrogen bonding interactions were demonstrated using
QTAIM theory. Binding sites against three targets such as Poly
ADP-ribose polymerase-1, MAP kinase p38 alpha, and Adenosine A2a
receptor were identified by molecular docking analysis as RBZ is
believed to inhibit against them. (C) 2021 Elsevier B.V. All rights
reserved.
%0 Journal Article
%1 WOS:000630326000062
%A Chaudhary, Manoj Kumar
%A Prajapati, Preeti
%A Srivastava, Karnica
%A Silva, Keilla Facanha
%A Joshi, Bhawani Datt
%A Tandon, Poonam
%A Ayala, Alejandro Pedro
%C RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS
%D 2021
%I ELSEVIER
%J JOURNAL OF MOLECULAR STRUCTURE
%K Chemical Molecular Natural Vibrational bond docking} orbital; reactivity; spectroscopy; {Ricobendazole;
%R 10.1016/j.molstruc.2021.129889
%T Molecular interactions and vibrational properties of ricobendazole:
Insights from quantum chemical calculation and spectroscopic methods
%V 1230
%X The structural, spectroscopic (FT-IR and FT-Raman), and physicochemical
properties of ricobendazole (RBZ) has been presented with the help of
combined experimental and computational approaches. A comparison between
the observed and simulated spectra show good agreement with each other.
The conformational analysis was performed around eight flexible bonds to
predict the most stable conformers, by employing density functional
theory (DFT) at B3LYP/6-311++G(d,p) level. The chemical reactivity has
been demonstrated in terms of frontier molecular orbitals (HOMO-LUMO)
energy gap, molecular electrostatic potential (MEP) surface, and global
reactivity. The local reactivity descriptors explored an idea about the
donor/acceptor/free radical reactive sites present in the molecule.
Natural bond orbital (NBO) analysis was performed to study the
interactions between bonding and antibonding orbitals. The
intramolecular hydrogen bonding interactions were demonstrated using
QTAIM theory. Binding sites against three targets such as Poly
ADP-ribose polymerase-1, MAP kinase p38 alpha, and Adenosine A2a
receptor were identified by molecular docking analysis as RBZ is
believed to inhibit against them. (C) 2021 Elsevier B.V. All rights
reserved.
@article{WOS:000630326000062,
abstract = {The structural, spectroscopic (FT-IR and FT-Raman), and physicochemical
properties of ricobendazole (RBZ) has been presented with the help of
combined experimental and computational approaches. A comparison between
the observed and simulated spectra show good agreement with each other.
The conformational analysis was performed around eight flexible bonds to
predict the most stable conformers, by employing density functional
theory (DFT) at B3LYP/6-311++G(d,p) level. The chemical reactivity has
been demonstrated in terms of frontier molecular orbitals (HOMO-LUMO)
energy gap, molecular electrostatic potential (MEP) surface, and global
reactivity. The local reactivity descriptors explored an idea about the
donor/acceptor/free radical reactive sites present in the molecule.
Natural bond orbital (NBO) analysis was performed to study the
interactions between bonding and antibonding orbitals. The
intramolecular hydrogen bonding interactions were demonstrated using
QTAIM theory. Binding sites against three targets such as Poly
[ADP-ribose] polymerase-1, MAP kinase p38 alpha, and Adenosine A2a
receptor were identified by molecular docking analysis as RBZ is
believed to inhibit against them. (C) 2021 Elsevier B.V. All rights
reserved.},
added-at = {2022-05-23T20:00:14.000+0200},
address = {RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS},
author = {Chaudhary, Manoj Kumar and Prajapati, Preeti and Srivastava, Karnica and Silva, Keilla Facanha and Joshi, Bhawani Datt and Tandon, Poonam and Ayala, Alejandro Pedro},
biburl = {https://www.bibsonomy.org/bibtex/2dbae2400156070c628d614b3c16000c9/ppgfis_ufc_br},
doi = {10.1016/j.molstruc.2021.129889},
interhash = {2ccb64c0dc91ebee9bbccb0063c3e3b2},
intrahash = {dbae2400156070c628d614b3c16000c9},
issn = {0022-2860},
journal = {JOURNAL OF MOLECULAR STRUCTURE},
keywords = {Chemical Molecular Natural Vibrational bond docking} orbital; reactivity; spectroscopy; {Ricobendazole;},
publisher = {ELSEVIER},
pubstate = {published},
timestamp = {2022-05-23T20:00:14.000+0200},
title = {Molecular interactions and vibrational properties of ricobendazole:
Insights from quantum chemical calculation and spectroscopic methods},
tppubtype = {article},
volume = 1230,
year = 2021
}