Crystallographic and Computational Studies of Semisynthesized 4-Allyl-2-Methoxyphenyl-4-Nitrobenzenesulfonate

被引：0

作者：

Ouaddi, Ayoub ^{[1
]}

Khedraoui, Meriem ^{[2
]}

Es-Sounni, Bouchra ^{[1
]}

Chtita, Samir ^{[2
]}

Daran, Jean-Claude ^{[3
]}

Benharref, Ahmed ^{[4
]}

Berraho, Moha ^{[4
]}

El Ammari, Lahcen ^{[5
]}

Fdil, Rabiaa ^{[1
]}

Bakhouch, Mohamed ^{[1
]}

机构：

[1] Chouaib Doukkali Univ, Fac Sci, Bioorgan Chem Team, POB 24, El Jadida 24000, Morocco

[2] Hassan II Univ Casablanca, Fac Sci Ben MSik, Lab Analyt & Mol Chem, POB 7955, Casablanca, Morocco

[3] CNRS, Lab Chim Coordinat, UPR 8241, 205 Route Narbonne, F-31077 Toulouse, France

[4] Cadi Ayyad Univ, Fac Sci Semlalia, Lab Nat Subst Chem, POB 2390, Marrakech 40000, Morocco

[5] Mohammed V Univ Rabat, Fac Sci, Ctr Sci Materiaux, Lab Chim Appliquee Materiaux, Ave Ibn Battouta,BP 1014, Rabat 10096, Morocco

来源：

JOURNAL OF CHEMICAL CRYSTALLOGRAPHY | 2025年

关键词：

Eugenol; Single-XRD; DFT; ADMET; Molecular docking; Dynamic simulation; CRYSTAL-STRUCTURE; MOLECULAR DOCKING; THIOSEMICARBAZONES; INHIBITORS; TOOL;

D O I：

10.1007/s10870-025-01045-6

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

This work is devoted to the semisynthesis of 4-allyl-2-methoxyphenyl-4-nitrobenzenesulfonate 3 from naturally occurring eugenol. The structure of the titled compound is established using IR, (1H and 13C) NMR, and mass spectrometry. Single crystal X-ray diffraction is used to corroborate the structure of the compound 3. Crystallographic study shows that compound 3 crystallizes in the monoclinic system with P21/n as the space group. DFT studies are carried out to calculate HOMO and LUMO energies. ADMET properties, Molecular docking and dynamic simulation studies are also performed towards the SARS-CoV-2 protein.Graphical AbstractThis paper describes a combined crystallographic and computational studies of the 4-allyl-2-methoxyphenyl-4-nitrobenzenesulfonate synthesized from naturally occurring eugenol

引用

页数：13

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