%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 }