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
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
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页数:13
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