Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network

Khalid, Muhammad; Ali, Akbar; Khan, Muhammad Usman; Tahir, Muhammad Nawaz; Ahmad, Anees; Ashfaq, Muhammad; Hussain, Riaz; Morais, Sara Figueirêdo de Alcântara; Braga, Ataualpa Albert Carmo

doi:10.1016/j.molstruc.2020.129827

“…Many types of operations can be performed on chemical compounds using this software. Similarity analysis is a straightforward method to find similarities between reference structure and structure in the database. , For this purpose, pharmacophores, distances, fingerprints, etc. can be used.…”

Section: Methodsmentioning

confidence: 99%

Machine Learning-Assisted Prediction of the Biological Activity of Aromatase Inhibitors and Data Mining to Explore Similar Compounds

Ishfaq

¹

,

Aamir

²

,

Ahmad

³

et al. 2022

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Designing molecules for drugs has been a hot topic for many decades. However, it is hard and expensive to find a new molecule. Thus, the cost of the final drug is also increased. Machine learning can provide the fastest way to predict the biological activity of druglike molecules. In the present work, machine learning models are trained for the prediction of the biological activity of aromatase inhibitors. Data was collected from the literature. Molecular descriptors are calculated to be used as independent features for model training. The results showed that the R 2 values for linear regression, random forest regression, gradient boosting regression, and bagging regression are 0.58, 0.84, 0.77, and 0.80, respectively. Using these models, it is possible to predict the activity of new molecules in a short period of time and at a reasonable cost. Furthermore, Tanimoto similarity is used for similarity analysis, as well as a chemical database is mined to search for similar molecules. Nonetheless, this study provides a framework for repurposing other effective drug molecules to prevent cancer.

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“…Due to this reason, the softer compounds owning smaller E gap and enhanced polarizability are believed to be magnificent candidates for qualitative estimation of the NLO response. 21 The energies, i.e., E HOMO , E LUMO , and E gap , of 2a – 2e were determined with the CAM - B3LYP/6-311G(d,p) and M06/6-311G(d,p) functionals, and their results are listed in Table 1 .…”

Section: Frontier Molecular Orbital (Fmo) Investigationmentioning

confidence: 99%

“…The FMOs investigations are regarded as significant factors in elucidating diverse perceptions like optical properties, chromophore interactions, charge transfer, chemical stability, and reactivity. , The electron-rich highest occupied molecular orbital (HOMO) possesses charge donating aptitude, while the electron-deficient lowest unoccupied molecular orbital (LUMO) manifested electron accepting capability. − Compounds with s higher E gap are considered as rigid and slightly reactive and hold excellent kinetic stability. Due to this reason, the softer compounds owning smaller E gap and enhanced polarizability are believed to be magnificent candidates for qualitative estimation of the NLO response .…”

Section: Frontier Molecular Orbital (Fmo) Investigationmentioning

confidence: 99%

“…The FMOs investigations are regarded as significant factors in elucidating diverse perceptions like optical properties, chromophore interactions, charge transfer, chemical stability, and reactivity. , The electron-rich highest occupied molecular orbital (HOMO) possesses charge donating aptitude, while the electron-deficient lowest unoccupied molecular orbital (LUMO) manifested electron accepting capability. − Compounds with s higher E gap are considered as rigid and slightly reactive and hold excellent kinetic stability. Due to this reason, the softer compounds owning smaller E gap and enhanced polarizability are believed to be magnificent candidates for qualitative estimation of the NLO response . The energies, i.e., E HOMO , E LUMO , and E gap , of 2a – 2e were determined with the CAM - B3LYP/6-311G(d,p) and M06/6-311G(d,p) functionals, and their results are listed in Table .…”

Section: Frontier Molecular Orbital (Fmo) Investigationmentioning

confidence: 99%

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Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates

Aslam

¹

,

Haroon

²

,

Akhtar

³

et al. 2022

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Herein, a series of N -1-sulfonyl substituted derivatives of 2-substituted benzimidazoles ( 2a – 2e ) were designed and synthesized via structural tailoring of the acceptor part of donor−π–acceptor schemes, and their nonlinear optic (NLO) characteristics were reported. The structures of 2a – 2e were investigated and their characterization was accomplished by employing spectroscopic procedures, i.e ., UV–vis, FT-IR, and 1 H and 13 C NMR. Further, a density functional theory (DFT) approach was used to calculate UV–vis, vibrational, and 1 H and 13 C NMR techniques; frontier molecular orbitals (FMOs); global reactivity parameters (GRPs); natural bond orbitals (NBOs); optical and vibrational analysis; and nonlinear optics (NLO). The most promising results were obtained for 6-nitro-2-(4-nitrophenyl)-1-(4-nitrophenylsulfonyl)-1 H -benzo[ d ]imidazole among entitled compounds, as it exhibited the highest ⟨α⟩ and β tot values, showing it is an eye-catching NLO material. This DFT study evokes the interest of researchers regarding the development of benzimidazole-based tempting NLO compounds that could be beneficial in modern hi-tech applications.

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“…[33][34][35] The Hirshfeld surface plotted over d norm is more important than the other Hirshfeld surfaces as it provides information about the H-bonding interactions. [34,[36][37][38][39] HS d norm utilizes blue, white, and red colors to recognize the interatomic contacts, which are longer, at Van der Waals separations, and short interatomic contacts, respectively. [40][41][42] Figures 4a and 4b are the Hirshfeld surfaces plotted over d norm for 2AP6NO and 2AP4ETH, respectively.…”

Section: Hirshfeld Surface Investigationmentioning

confidence: 99%

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

Munawar

¹

,

Ali

²

,

Ashfaq

³

et al. 2022

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The current study involves the synthesis of two azomethine compounds, (E)‐2‐((6‐nitrobenzo[d][1,3]dioxol‐5‐yl)methylene)amino)phenol (2AP6NO) and (E)‐2‐((4‐ethylbenzylidene)amino)phenol (2AP4ETH), as well as their theoretical investigations. The synthesized azomethine compounds were then characterized by combustion analysis (CHN), FT‐IR, NMR (1H and 13C), and single crystal X‐ray diffraction (SC‐XRD) analysis. The SC‐XRD study confirmed the enol tautomeric form of 2AP6NO as well as 2AP4ETH. The strong and comparatively weak intermolecular interactions were elaborated by Hirshfeld surface analysis. For both compounds, intermolecular interaction energies between the pair of molecules, energy framework, and void analysis were calculated to visualize the three‐dimensional topology of the crystal packing. Additionally, quantum chemical computations were also utilized to study the optical and nonlinear optical (NLO) response. The molecular geometries were optimized at the M06‐2X/6‐311G* method and equated to their respective experimental counterparts. The third‐order NLO polarizabilities were also calculated at the same level of theory. The calculated average third‐order NLO polarizabilities were 62.55×10−36 esu and 55.08×10−36 esu, respectively, predicting the modest behavior of the above compounds when displaying NLO properties.

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Non-covalent interactions abetted supramolecular arrangements of N-Substituted benzylidene acetohydrazide to direct its solid-state network

Cited by 33 publications

References 73 publications

Machine Learning-Assisted Prediction of the Biological Activity of Aromatase Inhibitors and Data Mining to Explore Similar Compounds

Machine Learning-Assisted Prediction of the Biological Activity of Aromatase Inhibitors and Data Mining to Explore Similar Compounds

Synthesis, Characterization, and DFT-Based Electronic and Nonlinear Optical Properties of Methyl 1-(arylsulfonyl)-2-aryl-1H-benzo[d]imidazole-6-carboxylates

Synthesis, Characterization, Crystal Structure and Computational Study of Third‐Order NLO Properties of Schiff bases

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