Crystal structure and Hirshfeld surface analysis of ( E )- N -(2-styrylphenyl)benzenesulfonamide

The crystal structure of the title compound C 20 H 17 NO 2 S features hydrogen-bonding and C—H...π interactions. Hirshfeld surface analysis revealed that H...H, C...H/H...C and O...H/H...O interactions make a major contribution to the crystal packing. Docking studies were carried out to determine th...

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Published inActa crystallographica. Section E, Crystallographic communications Vol. 80; no. 10; pp. 1034 - 1038
Main Authors Albert A. M., Dharani, Nagaraj, Achyuta, Somarathinam, Kanagasabai, Vinayagam, Pavunkumar, Arasambattu K., Mohanakrishnan, Kothandan, Gugan
Format Journal Article
LanguageEnglish
Published International Union of Crystallography 01.10.2024
Subjects
benzenesulfonamide
crystal structure
docking
egfr kinase
hirshfeld surface analysis
hydrogen bonding
synthesis
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Summary:The crystal structure of the title compound C 20 H 17 NO 2 S features hydrogen-bonding and C—H...π interactions. Hirshfeld surface analysis revealed that H...H, C...H/H...C and O...H/H...O interactions make a major contribution to the crystal packing. Docking studies were carried out to determine the binding affinity and interaction profile of the title compound with EGFR kinase, a member of the ErbB family of receptor tyrosine kinases, which is crucial for processes such as cell proliferation and differentiation. The title compound shows a strong binding affinity with EGFR kinase, with the most favourable conformation having a binding energy of −8.27 kcal mol −1 and a predicted IC50 of 870.34 n M , indicating its potential as a promising candidate for targeted lung cancer therapy.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989024008892