Theoretical and computational insight into the supramolecular assemblies of Schiff bases involving hydrogen bonding and C H…π interactions: Synthesis, X-ray characterization, Hirshfeld surface analysis, anticancer activity and molecular docking analysis

2021 ◽  
Vol 1235 ◽  
pp. 130223
Author(s):  
Hina Andleeb ◽  
Lubna Danish ◽  
Shiza Munawar ◽  
Muhammad Naeem Ahmed ◽  
Imtiaz Khan ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Molecular Docking ◽  
Anticancer Activity ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Hirshfeld Surface ◽  
Docking Analysis ◽  
X Ray ◽  
Insight Into ◽  
Molecular Docking Analysis

scholarly journals Interplay of weak noncovalent interactions in alkoxybenzylidene derivatives of benzohydrazide and acetohydrazide: a combined experimental and theoretical investigation and lipoxygenase inhibition (LOX) studies

CrystEngComm ◽  
2021 ◽  
Author(s):  
Muhammad Naeem Ahmed ◽  
Muneeba Arif ◽  
Hina Andleeb ◽  
Syed Wadood Ali Shah ◽  
Ifzan Arshad ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Theoretical Investigation ◽  
Noncovalent Interactions ◽  
Hirshfeld Surface ◽  
X Ray Diffraction ◽  
X Ray ◽  
Lipoxygenase Inhibition ◽  
Derivatives Of

Three hydrazide-based Schiff bases have been synthesized and characterized by IR, UV-vis and X-ray diffraction methods. A detail analysis of intermolecular interactions has been performed by Hirshfeld surface analysis and DFT calculations.

scholarly journals Computational Molecular Docking Analysis and Visualisation of Anthocyanins for Anticancer Activity

2021 ◽  
Vol 8 (1) ◽  
pp. 154-161
Author(s):  
Mahankali Sravani ◽  
Akash Kumaran ◽  
Aditi Tulshiram Dhamdhere ◽  
Nachimuthu Senthil Kumar
Keyword(s):  
Molecular Docking ◽  
Anticancer Activity ◽  
Complex Compounds ◽  
Potential Drug ◽  
Drug Molecule ◽  
Docking Analysis ◽  
Discovery Studio ◽  
Almost All ◽  
Molecular Docking Analysis ◽  
Computational Molecular Docking

Various invitro and computational methods were implemented to evaluate the anticancer potential of anthocyanidins, namely cyanidin, malvidin, delphinidin, peonidin, pelargonidin, and petunidin. These anthocyanidins were docked with CDK-2, CDK-6 and IGF-1R kinase proteins. Additionally, known inhibitors (KIs) such as SU9516, Palbociclib, OSI-906 are compared with their respective macromolecules, including, CDK-2, CDK-6 and IGF-1R kinase, in to compare results of the study based on Lipinski rule of 5.  The Auto Dock Tool (Autodock 4) was used for molecular docking, and the docked complex compounds were visualised and interpreted using the Bio via Discovery Studio 2020 client. The Docking results obtained showed a very good inhibitory binding to almost all the selected cancer proteins, and these compounds might be a potential drug molecule.

scholarly journals Quantum-Chemical Insight into Structure–Reactivity Relationship in 4,5,6,7-Tetrahalogeno-1H-benzimidazoles: A Combined X-ray, DSC, DFT/QTAIM, Hirshfeld Surface-Based, and Molecular Docking Approach

2014 ◽  
Vol 118 (11) ◽  
pp. 2089-2106 ◽  
Author(s):  
Jolanta Natalia Latosińska ◽  
Magdalena Latosińska ◽  
Jan Krzysztof Maurin ◽  
Andrzej Orzeszko ◽  
Zygmunt Kazimierczuk
Keyword(s):  
Molecular Docking ◽  
Quantum Chemical ◽  
Hirshfeld Surface ◽  
X Ray ◽  
Docking Approach ◽  
Structure Reactivity Relationship ◽  
Insight Into

Insight into the inhibition mechanism of kukoamine B against CpG DNA via binding and molecular docking analysis

RSC Advances ◽  
2016 ◽  
Vol 6 (89) ◽  
pp. 85756-85762 ◽  
Author(s):  
Xinchuan Zheng ◽  
Ning Wang ◽  
Yongjun Yang ◽  
Yingchun Chen ◽  
Xin Liu ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Inhibition Mechanism ◽  
Cpg Dna ◽  
Docking Analysis ◽  
Insight Into ◽  
Molecular Docking Analysis

The binding and inhibition mechanism of kukoamine B against CpG DNA is proposed.

scholarly journals Single crystal X-ray diffraction, Hirshfeld surface analysis and DFT studies of Bis(L-Serinium) oxalate dihydrate (BLSOD)

2021 ◽  
Vol 2070 (1) ◽  
pp. 012099
Author(s):  
S Ilakkiyaselvi ◽  
A Sinthiya
Keyword(s):  
Hydrogen Bonding ◽  
Single Crystal ◽  
Surface Analysis ◽  
Hirshfeld Surface ◽  
Basis Set ◽  
Hirshfeld Surface Analysis ◽  
X Ray Diffraction ◽  
X Ray ◽  
Nlo Property ◽  
Oxalate Dihydrate

Abstract Bis(L-serinium) oxalate dihydrate (BLSOD) crystals synthesized and structure derived from single crystal x-ray diffraction analysis and compared with early reported BLSOD. Compared to the reported structure the present structure has two new C-H…O hydrogen bonding. The hydrogen bonding interactions of O•••H (69.6%), H•••H (24%), C•••H (2.7%), C•••O (1.6%) and 0•••0 (2.1%), are derived from the Hirshfeld surface analysis. The grown crystals characterized by Fourier Transform Infrared (FTIR) and Ultraviolet (UV) spectrum. The optimized structure, HOMO-LUMO, NBO and NLO properties of BLSOD were calculated and compared with early reported BLSOD structure using B3LYP method with 6-31G basis set as provided with Gaussian 5.0 software. The DFT theoretical calculation indicates the new change in the bonding interaction improved the NLO property compared to early reported structure of BLSOD. This may be due to the change in the molecular orientation.

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