Crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking studies on pyridine derivatives as potential inhibitors of NAMPT

Venkateshan, M.; Priya, R. Vishnu; Muthu, M.; Suresh, J.; Kumar, Raju Ranjith

doi:10.1016/j.cdc.2019.100262

Cited by 7 publications

(6 citation statements)

References 16 publications

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“…Chemical hardness and softness were found as, η= 1.2624 eV and S= 0.3960 eV. According to these results, it was determined that the HL molecule has high stability [11,47,48].…”

Section: Frontier Molecular Orbitals (Fmos) Analysis and Global Reactivitymentioning

confidence: 85%

Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4 methoxyphenyl)ethylidene]hydrazinyl}pyridine

Topal

2022

Gazi University Journal of Science

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3-chloro-2-{(2Z)-2-[1-(4-methoxyphenyl)ethylidene]hydrazinyl}pyridine (HL) was prepared and its structure elucidated by LC/MS-MS, 1H and 13C-NMR, UV-Vis, elemental analysis, FT-Raman and FT-IR. All theoretical calculations and optimized geometry were obtained from the 6-31G(d,p) basis set calculations. Calculated and scaled data of the molecule were compared with the observed FT-Raman and FT-IR spectroscopic data. The theoretical chemical shifts of the HL were performed in chloroform by using the same level with the GIAO method. The UV-Vis analyses of the HL were carried out at three different concentrations in chloroform and ethanol solvents and between 240-440 nm; the calculations of UV-Vis spectra analyses were performed via the TD-DFT method. The charge transfer and hyperconjugative and conjugative interactions were analyzed using the NBO analysis. Furthermore, frontier molecular orbitals (FMOs) and molecular electrostatic potential (MEP) were also measured using the same method. This work provides a comprehensive electronic properties, vibration analysis and structural information of the title compund.

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“…Chemical hardness and softness were found as, η= 1.2624 eV and S= 0.3960 eV. According to these results, it was determined that the HL molecule has high stability [11,47,48].…”

Section: Frontier Molecular Orbitals (Fmos) Analysis and Global Reactivitymentioning

confidence: 85%

Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4 methoxyphenyl)ethylidene]hydrazinyl}pyridine

Topal

2022

Gazi University Journal of Science

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“…4 (a-d), the deep in red circular indicates hydrogen bonding contacts, whereas the bright red areas in the surface plot indicate HO and OH dominant interactions. The light color range area represents longer and weaker contacts [35].…”

Section: Hirshfeld Surface Analysismentioning

confidence: 99%

Synthesis, Structural confirmation, Hirshfeld surface analysis, DFT Mechanistic and ADMET Properties of (E)-N-(4-bromobenzylidene)-3-methoxybenzohydrazide Monohydrate

Ananthi,

Anandalakshmi,

Nepolraj

et al. 2023

Preprint

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Synthesis and structural elucidation of a novel, organic, hydrazone Schiff base compound and its structure was characterized by FT-IR, 1H, 13C NMR and mass spectroscopic analysis. The single crystals of (4-BRMBH) were grown from the DMSO. The compound (C15H13BrN2O3) crystallized at (E)-N'-(4-bromobenzylidene)-3-methoxybenzohydrazide monohydrate orthorhombic system with P212121 space group through single-crystal X-ray diffraction analysis. The compound is subjected to antimicrobial (antibacterial, antifungal) activities. Theoretical studies were performed using DFT by Gaussian 09 to develop the optimized geometry. Intermolecular interactions in the crystal structures were obtained using the Hirshfeld surface analysis. The majority contribution to the Hirshfeld surface is H×××H (39.5%) contacts. The molecular docking study were carried out by in silico method to analyse their anti-tuberculosis aspect against InhA, the enoyl acyl carrier protein reductase from Mycobacterium tuberculosis.

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“…Crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking studies on pyridine derivatives as potential inhibitors of nicotinamide phosphoribosyltransferase (NAMPT) of the synthesized compounds were investigated. 56 An efficient and simple procedure for the synthesis of a class of diversely functionalized indole and coumarin containing pyridine-3-carbonitrile derivatives 59 in 85-92% yields has been described through one-pot four-component condensation prepared via a one-pot four-component condensation of 3-cyanocarbomethylindole, various N-substituted-indole-3aldehydes, 2-acetylbenzofuran, and ammonium acetate in glacial acetic acid at 120 °C for 2 h (Scheme 24). The synthesized compounds exhibited in vitro antimicrobial (MIC, MBC), anti-biolm properties.…”

Section: Pyran Derivativesmentioning

confidence: 99%

Chemistry of 3-cyanoacetyl indoles: synthesis, reactions and applications: a recent update

Olyaei

Sadeghpour

2023

RSC Adv.

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Crystal structure, Hirshfeld surface analysis, DFT calculations and molecular docking studies on pyridine derivatives as potential inhibitors of NAMPT

Cited by 7 publications

References 16 publications

Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4 methoxyphenyl)ethylidene]hydrazinyl}pyridine

Spectroscopic and Quantum Chemical Studies on the Structure of 3-chloro-2-{(2Z)-2-[1-(4 methoxyphenyl)ethylidene]hydrazinyl}pyridine

Synthesis, Structural confirmation, Hirshfeld surface analysis, DFT Mechanistic and ADMET Properties of (E)-N-(4-bromobenzylidene)-3-methoxybenzohydrazide Monohydrate

Chemistry of 3-cyanoacetyl indoles: synthesis, reactions and applications: a recent update

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