1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1H)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach

Article Chemistry, Multidisciplinary

In-silico investigation of phenolic compounds from leaves of Phillyrea angustifolia L. as a potential inhibitor against the SARS-CoV-2 main protease (Mpro PDB ID:5R83) using a virtual screening method

Ahmed Boufissiou et al.

Summary: This study evaluates the inhibitory potential of natural antiviral compounds against SARS-CoV-2 and identifies the compound Oleuropein aglycone as a potential candidate for new drug development.

JOURNAL OF SAUDI CHEMICAL SOCIETY (2022)

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Article Chemistry, Multidisciplinary

In silico studies on phytochemicals to combat the emerging COVID-19 infection

Mohnad Abdalla et al.

Summary: The study investigated the interaction of phytochemicals from traditional Indian medicinal plants with SARS-CoV-2 and identified two compounds as potential candidates for drug development. These compounds were found to exhibit strong binding affinity and stability in MD simulation studies, making them promising templates for combating COVID-19.

JOURNAL OF SAUDI CHEMICAL SOCIETY (2021)

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Article Chemistry, Physical

Crystal structure, Hirshfeld surface analysis and DFT studies of Euphorbioside monohydrate a major bisnorsesquiterpene isolated from Euphorbia resinifera latex

El-Mahdi Ourhzif et al.

Summary: The structure of a new derivative of Euphorbioside has been determined by X-ray crystal structure, NMR, LC/HRMS, and IR spectra. The compound consists of fused rings, with intermolecular hydrogen bonds contributing to crystal packing. Hirshfeld surface analysis revealed the importance of H⋯H and O⋯H/H⋯O interactions in the crystal packing.

JOURNAL OF MOLECULAR STRUCTURE (2021)

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Article Chemistry, Multidisciplinary

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis o molecular crystals

Peter R. Spackman et al.

Summary: CrystalExplorer is a native cross-platform program that supports visualization and investigation of molecular crystal structures, with enhanced capabilities for calculating intermolecular interactions and quantum-mechanical properties. The software, including the latest version CrystalExplorer21, is available for free download and academic research use.

JOURNAL OF APPLIED CRYSTALLOGRAPHY (2021)

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Article Chemistry, Multidisciplinary

Accurate crystal structures and chemical properties from NoSpherA2

Florian Kleemiss et al.

Summary: The relationship between structure and properties is crucial in chemistry. Understanding the three-dimensional structure is essential, and in the past, limitations in crystallographic software made accurate determination of structures, particularly involving hydrogen atoms, nearly impossible.

CHEMICAL SCIENCE (2021)

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Article Radiology, Nuclear Medicine & Medical Imaging