Structural investigations and theoretical insights of a polymethoxy chalcone derivative: Synthesis, crystal structure, 3D energy frameworks and SARS CoV-2 docking studies

Kumara, Karthik; Jyothi, Mahima; Kouser, Salma; Kumar, Anil; Warad, Ismail; Khanum, Shaukath Ara; Lokanath, N.K.

doi:10.1016/j.molstruc.2022.134226

Cited by 10 publications

(6 citation statements)

References 48 publications

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“…The most effective method, using the Crystal Explorer 17.5 programme, can be used to calculate the molecular interaction energy between compound 4 c [64,65] . By creating a molecular cluster (Figure S11) of radius 3.8 around the chosen molecule 4 c , the total interaction energy was calculated.…”

Section: Resultsmentioning

confidence: 99%

“…The most effective method, using the Crystal Explorer 17.5 programme, can be used to calculate the molecular interaction energy between compound 4 c. [64,65] By creating a molecular cluster (Figure S11) of radius 3.8 around the chosen molecule 4 c, the total interaction energy was calculated. In order to compute the electron densities of the cluster of molecule 4c that is present around the chosen molecule using the CE-B3LYP/6-31G(d,p) energy model with the scale factors to determine Etot, molecular wave functions were generated using symmetry operations.…”

Section: Molecular Interaction Energy and 3d Energy Frameworkmentioning

confidence: 99%

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Microwave‐Assisted Synthesis and Characterization of Some Aldehyde Derivatives of Imidazo[2,1‐b][1,3,4]thiadiazole: Crystal Structure Insights, In‐Silico and Biological Studies

Sagar,

Kumara,

et al. 2023

ChemistrySelect

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The microwave‐assisted synthesis, crystallographic studies, in‐silico docking and the evaluation of in‐vitro biological activities of 2‐(3,4‐dimethoxy)‐6‐(substituted phenyl)‐ imidazo[2,1‐b][1,3,4]thiadiazole‐5‐carbaldehydes is represented here. Single‐crystal X‐ray diffraction experiments were used to identify the crystal structure of the 6‐(4‐chlorophenyl)‐2‐(3,4‐dimethoxybenzyl)imidazo[2,1‐b][1,3,4]thiadiazole‐5‐carbaldehyde. Using fingerprint plots, Hirshfeld surface analysis was used to confirm the contributions of distinct intermolecular interactions in the development of the crystal packing. Further, density functional theory calculations were employed to calculate the molecule's electronic properties. The chemically active regions on the molecule are identified by analysing the molecular electrostatic potential map. in‐silico studies revealed that the molecules can be effectively used as antibacterial agents by taking the 3q82 receptor with chloramphenicol as a standard. As compared to the chloramphenicol standard, in‐vitro tests showed that molecules 4 a, 4 b, 4 c, and 4 f had a zone of inhibition that ranged from 9 to 11 mm against both Gram‐positive (Bacillus subtilis) and Gram‐negative (Escherichia coli) bacteria. The minimum inhibitory concentration was between 40 to 70 μg/ml. These compounds′ Hydroxyl free radical scavenging activity was between 40 to 85 %. Whereas, DPPH radical scavenging activity was between 40 and 70 %. Percentage hemolysis or cell protective activity of the compounds was ineffective at 20–40 %.

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Section: Resultsmentioning

confidence: 99%

Section: Molecular Interaction Energy and 3d Energy Frameworkmentioning

confidence: 99%

Microwave‐Assisted Synthesis and Characterization of Some Aldehyde Derivatives of Imidazo[2,1‐b][1,3,4]thiadiazole: Crystal Structure Insights, In‐Silico and Biological Studies

Sagar,

Kumara,

et al. 2023

ChemistrySelect

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“…Hirshfeld Surface Analysis (HSA) [10,11] serves as an effective method for examining intermolecular interactions within a crystal structure. This technique is unique in its ability to calculate and visually depict these interactions, with each crystal structure producing unique outcomes.…”

Section: Hirshfeld Surface Studies Interaction Energies and 3d Energy...mentioning

confidence: 99%

“…[9,16] The calculated interaction energies were then utilized to create 3D energy frameworks. These frameworks are instrumental in providing a visual understanding of how the tested molecules are arranged within their respective crystal structures [9,11,17].…”

Section: Hirshfeld Surface Studies Interaction Energies and 3d Energy...mentioning

confidence: 99%

“…As indicated in prior research [9,11], the energy derived from molecular interactions within a crystalline structure can be effectively determined using the Crystal Explorer 17.5 software. We created a molecular cluster-with a radius of 3.8 Å around a selected molecule within the crystal-to calculate the total interaction energy (Figure 9).…”

Section: Interaction Energy and 3d Energy Frameworkmentioning

confidence: 99%

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Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties

Bakheit,

Abuelizz,

Al-Salahi

2023

Crystals

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This study employs a comprehensive computational analysis of the 2-benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one (ID code: CCDC 834498) to explore its intermolecular interactions, surface characteristics, and crystal structure. Utilizing the Hirshfeld surface technique and Crystal Explorer 17.5, the study maps the Hirshfeld surfaces for a detailed understanding of atom pair close contacts and interaction types. The study also investigates the compound’s electronic and optical characteristics using Frontier Molecular Orbital (FMO) analysis and Global Reactivity Parameters (GRPs). The compound is identified as electron-rich with strong electron-donating and accepting potential, indicating its reactivity and stability. Its band gap suggests Nonlinear Optical (NLO) attributes. The Molecular Electrostatic Potential (MEP) map reveals charge distribution across the compound’s surface. The computational methods’ reliability is validated by the low Mean Absolute Error (MAE) and Mean Squared Error (MSE) in the comparison of experimental and theoretical bond lengths and angles.

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Crystal structure, Hirshfeld surface, physicochemical and nonlinear optical characteristics of a new stilbazolium crystal of (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI) crystal

Krishnan,

Sivaperuman

2024

J Mater Sci: Mater Electron

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Structural investigations and theoretical insights of a polymethoxy chalcone derivative: Synthesis, crystal structure, 3D energy frameworks and SARS CoV-2 docking studies

Cited by 10 publications

References 48 publications

Microwave‐Assisted Synthesis and Characterization of Some Aldehyde Derivatives of Imidazo[2,1‐b][1,3,4]thiadiazole: Crystal Structure Insights, In‐Silico and Biological Studies

Microwave‐Assisted Synthesis and Characterization of Some Aldehyde Derivatives of Imidazo[2,1‐b][1,3,4]thiadiazole: Crystal Structure Insights, In‐Silico and Biological Studies

Hirshfeld Surface Analysis and Density Functional Theory Calculations of 2-Benzyloxy-1,2,4-triazolo[1,5-a] quinazolin-5(4H)-one: A Comprehensive Study on Crystal Structure, Intermolecular Interactions, and Electronic Properties

Crystal structure, Hirshfeld surface, physicochemical and nonlinear optical characteristics of a new stilbazolium crystal of (E)-4-(5-Bromo-2-hydroxystyryl)-1-methyl pyridinium iodide (MBHPI) crystal

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