Publications Internationales



1.   Mouna Cheriet, Rayenne Djemil, Ammar Khellaf & Djameleddine Khatmi,"  Dopamine Family Complexes With β-Cyclodextrin: Molecular Docking Studies", Journal of  Polycyclic Aromatic Compounds

2.   B. Gassoumi , F.E. Ben Mohamed, M.E. Castro, F.J. Melendez , A. Karayel , L. Nouar , F. Madi ,H. Ghalla , S. Özkınalı , V.I. Kovalenko , R. Ben Chaabane , H. Ben Ouada, " In silico exploration of O-H. . .X2+ (X = Cu, Ag, Hg) interaction, targetedadsorption zone, charge density iso-surface, O-H proton analysis and topographic parameters theory for calix[6]arene and calix[8]arene as model, 334 (2021) 116127, Journal of Molecular Liquids,

3.   Oukacha Guendouzi, Leila Nouar, Abdelkrim Guendouzi,Fatiha Madi,Mostefa Boumediene, Fatima Yahia Cherif,Amina Hendi,imane Djellala, and
Mohammed Elkeurti
, " Conformational Investigation of the Encapsulation of Nicotinic Acid Into β-Cyclodextrin", Journal of  Organic & Supramolecular Chemistry,

 4.   Elhassasna Souhir, Harkati Brahim, and Hadjar Samah,"   Electrochemical and Theoretical Studies of Inula viscosa Extract as Green Corrosion Inhibitor for Mild Steel in Hydrochloric Acid Solution", ISSN: 1662-9507, Vol. 406, pp 406-418, Journal of Defect and Diffusion Forum, doi:10.4028/

5.   Y. Mezari, L. Nouar, F. Madi, A. Guendouzi, I. Djellala, I. Lafifi, R. Merdes,A. Bouhadiba, B. Houari, " Theoretical investigation of inclusion complex of 2-methyl mercapto phenothiazinewith hydroxy propyl β-cyclodextrin by DFT approaches",  Volume 53, Issue 2 (pp. 196 - 210) 2021,  Bulgarian Chemical Communications, DOI: 10.34049/bcc.53.2.5329
6.   Amrani Salma, Madi Fatiha, Nouar Leila,"  Effect of solvent on absorption and emission spectra of 2,2’-Bipyridine and its inclusion complexinto β-cyclodextrin: DFT and TD-DFT study", Journal of Computational & Theoretical Chemistry ,

7.   Gheribi Meryem,Ksouri Rabah,Madi Fatiha,Nouar Leila,Bouhadiba AbdelAziz,Djellala ImaneMerdes Rachid ," Computational investigation of vanillin@βéta-cyclodextrin inclusion complex: Electronic and intermolecular analysis",Volume 321, 1 January 2021, 114839Journal of Molecular Liquids

8.   Arumugam PraveenaSamikannu PrabuFatiha MadiRajaram Rajamoha," Theoretical Investigation of Inclusion Complexes of 3-Hydroxyflavone and Quercetin as Guests with Native and Modified β-Cyclodextrins as Hosts",Journal of Polycyclic Aromatic Compounds




 1.     Lafifi Ismahan , Nouar Leila , Madi Fatiha , Guendouzi Abdelkrim , Cheriet Mouna ,Boulaha Nada , Houari Brahim,"   Computational study of inclusion complex of  L- Glutamine/betaCycldextrin: Electronic and intermolecular interactions investigations",  Volume 1206, 2020, p.127740Journal of Molecular Structure

2.   Himri Safia , Madi Fatiha , Bezzina Belgacem , Nouar Leila,"   The inclusion behavior of 8-Anilino-1-naphthalene sulfonate into Cucurbit[7]uril: A DFT approach",  Volume 1217, 5 October 2020, 128390,Journal of Molecular Structure,

3.    Djellala Imane , Nouar Leila , Madi Fatiha , Guendouzi Abdelkrim , Cheriet Mouna , Lafifi Ismahan , Bouhadiba Abdelazize , Houari Brahim, "  Investigation of intermolecular interactions in inclusion complexes of pyroquilon with cucurbit[n]urils (n = 7,8) using DFT-D3 correction dispersion", Volume 309, 1 July 2020, 113233, Journal of Molecular Liquids,

4.   Djamel Eddine Khatmi, Belgacem Bezzina, Stéphane Humbel,"  Binding kinetics calculations of the inclusion of some benzoic acid derivatives and paracetamol in β CD ",96, pages373–379 (2020)Journal of Inclusion Phenomena and Macrocyclic Chemistry,

5.   Mohammed Tayeb ABEDGHARS  , Mokhtar GHERS  , Salah BOUHOUCHE [, Belgacem BEZZINA, "Characterization of iron ore and scale for synthesizing vinyl paint",(2020) 162: 1-9,  Bulletin of the Mineral Research and Exploration,

6.    Moorthiraman Murugan, Rajaram Rajamohan, Arumugam Anitha, Madi Fatiha, " Non-Covalent Bonding Interaction between Primaquine as Guest and 2-(Hydroxypropyl)-β-Cyclodextrin as Host", Pages :1-18 (2020),  Journal Polycyclic Aromatic Compounds,

7.    Abdelaziz Bouhadiba,Seyfeddine Rahali,Youghourta Belhocine,Hamza Allal,Leila Nouar,Mohamed Rahim, " Structural and energetic investigation on the host/guest inclusion process of benzyl isothiocyanate into β-cyclodextrin using dispersion-corrected DFT calculations", Volume 491, May 2020, 107980, Journal Carbohydrate Research,

8.    Merabet Nora, Laff Ismahan, Guendouzi Abdelkrim, Cheriet Mouna, Nouar Leila,Madi Fatiha, Boulaha Nada, Houari Brahim, " Interactions in inclusion complex of β‑cyclodextrin/l‑Metheonine: DFT computational studies", ISSN: 1388-3127, Journal of Inclusion Phenomena and Macrocyclic Chemistry. DOI

9.   Moorthiraman MuruganRajaram RajamohanArumugam AnithaMadi Fatiha, "Non-Covalent Bonding Interaction between Primaquine as Guest and 2-(Hydroxypropyl)-β-Cyclodextrin as Host",  Journal of  Polycyclic Aromatic Compounds,



 1.     A. S. Athmani, F. Madi, I. Laafifi,M. Cheriet, N. Issaoui, L. Nouar,and R. Merdes, "  DFT INVESTIGATION OF A CHARGE-TRANSFER COMPLEX FORMATION BETWEENp-   PHENYLENEDIAMINE AND 3,5-DINITROSALICYLIC ACI ",  ISSN 0022-4766,  2019, Vol. 60, No. 12, pp. 1906-1916,  Journal of Structural Chemistry,

 2.    Belgacem Bezzina, Rayenne Djemil, Nadjia Bensouilah, "Quantitative and qualitative analyses of intermolecular interactions in neutral/deprotonated aspirin@ β-CD inclusion complexes: QTAIM and NBO analyses" Volume 138, Pages 43, ISSN: 1432-2234, Journal of  Theoretical Chemistry Accounts

3.    Houria Bouchemela,, Fatiha Madi, Leila Nouar, "  DFT investigation of host–guest interactions between α‑Terpineol and β‑cyclodextrin", Journal of Inclusion Phenomena and Macrocyclic Chemistry

4.    Nassiba Hayet-Eddine Hadj Kouider , Souad Kasmi-Mir , Philippe Pierrat ,Pierre Magri , Fatiha Madi , Gilbert Kirsch,"   Synthesis and optical properties of novel thermally stablebis-merocyanine dyes ", Volume 1188 (2019) Pages 185-195 ,  Journal of Molecular Structure,

5.    HIMRI Safia, LAFIFI Ismahan, GUENDOUZI Abdelkrim, CHERIET Mouna, NOUAR Leila, MADI Fatiha (2019),"Density functional theories study of the interactions between host β-Cyclodextrin and guest 8-Anilinonaphthalene-1-sulfonate: Molecular structure, HOMO, LUMO, NBO, QTAIM and NMR analyses",Volume 280, Pages 218-229, ISSN : 0167-7322, Journal of Molecular Liquids.

6.    Samia Amirat, Fatiha Madi, Mohamed Bououdina, Abdelhak Gheid, Amal Zaboub, Leila Nouar, Rachid Merdes,"Computational study on intermolecular charge transfer complex of 2,2'-bipyridine with picric acid: TD-DFT, NBO and QTAIM analysis",  Volume 6, ISSN:  2053-1591, Journal of Materials Research Express. DOI: 10.1088/2053-1591/ab1507

7.    M. T. Abedghars,H. Ferdenache, M. Ghers,B. Bezzına,F. Z. Gasmı,L. Taırı, A. Boukar," Synthesis and characterization of a protective coating against corrosion based on scale and iron pigment", Volume: 1Issue: 12,  Article Number: 1681,Published: DEC 2019, journal of SN APPLIED SCIENCES 2019, DOI: 10.1007/s42452-019-1741-4


1.    A. Antony Muthu Prabhu, Madi Fatiha• Nouar Leila,T. Anantha Raj , Inmaculada Navarro-Gonza´lez, Maria Jesu´s Periago, Maria Josefa Ya´n˜ez-Gasco´n, Horacio Pe´rez-´nchez (2018), " Investigation of 3D Contour Map and Intermolecular Interaction of Dopamine with b-Cyclodextrin and 2-Hydroxypropyl-b-cyclodextrin" ,  Volume 47, Issue 3, pp 409–429, ISSN: 0095-9782 (Print) 1572-8927 (Online), Journal of Solution Chemistry

2.     A. Antony Muthu Prabhu , Madi Fatiha, B. Sivaraman , Maria Josefa Yáñez-Gascón , Horacio Pérez-Sánchez (2018), " Effect of natural and modified cyclodextrins on the excited state proton transfer of 7-hydroxy-4-methylcoumarin " , Volume 268,  Pages 911-924Journal of Molecular Liquids.

3.    Youghourta Belhocine,Abdelaziz Bouhadiba,Mohamed Rahim,Leila Nouar, Imene Djilani, and Djamel Eddine Khatmi (2018), " Inclusion Complex Formation of β-Cyclodextrin with the Nonsteroidal Anti-inflammatory Drug Flufenamic Acid: Computational Study" , Volume 11(2).Pages 203-209, ISSN:1998953, Journal Macroheterocycles.

4.     Belgacem Bezzina,Rayenne Djémil,;Djamel eddine Khatmi, Stéphane Humbel, Yannick Carissan (2018),"  Computational insights about the dynamic behavior for the inclusion process of deprotonated and neutral aspirin in β-cyclodextrin ",Volume 92, Issue 1–2, pp 115–127, ISSN: 1388-3127 (Print) 1573-1111 (Online), Journal of Inclusion Phenomena and Macrocyclic Chemistry

5.    Nigri Soraya, Djemil Rayenne, Messaoudi Boulanouar and Oumeddour Rabaha (2018), "  Structure-Corrosion Inhibition Performance Relationship: Application to Some Natural Free Acids and Antioxidants ", Volume 36(1), Pages23-34,  ISSN 0872-1904, Journal Portugaliae Electrochimica Acta                                                                                                                

6.    Fatima Mzyène, Saâd Moulay, Kheireddine Bal, Fatiha Madi (2018), "  Biomimetic approach towards the preparation of hydroxyapatite and hydroxyapatite/chitosan/β-cyclodextrin nanoparticles: application to controlled drug release ", Volume 92, Issue 3–4, pp 381–394, ISSN: 1388-3127 (Print) 1573-1111 (Online), Journal of Inclusion Phenomena and Macrocyclic Chemistry



 1.    Hassina ATTOUI YAHIA, Ouassila ATTOUI YAHIA, Djemeleddine KHATMI, Roubila BELGHICHE, Amel BOUZITOUNA , “  Quantum Chemical Investigations on Hydrogene Bonding Interactions Established in the Inclusion Complex Beta - Cyclodextrin/ Benzocaine Through The DFT AIM and NBO Approaches” 2017, Journal of inclusion phenomenon and macrocyclic chemistry

2.    Abdelaziz BOUHADIBA, Youkhourta BELHOCINE, Mohamed RAHIM, Imene DJILANI, Leila NOUAR, Djameleddine KHATMI, ” Host - Guest Interaction Between Tyrosine and Beta- Cyclodextrin: Molecular Modeling and nuclear studies”, 233 (2017) 358-363, Journal of Molecular Liquids. URL :

3.    Mouna CHERIET, Fatiha MADI, Leila NOUAR, Ismahan LAFIFI, Safia HIMRI, Nora MERABET, Djameleddine KHATMI (2017), “ A DFT Study of Inclusion Complexes of the Antituberculosis Drugs Pyrazinamide and Isoniazid with cucurbit [7]uril”,  Volume 89, Issue 1–2, pp 127–136.ISSN: 1388-3127 (Print) 1573-1111 (Online)  , Journal of inclusion phenomenon and macrocyclic chemistry.   URL :

4.    Moukhtari Abdelaali, Madi Fatiha , Nouar Leila, Merabet Nora, Cheriet Mouna,Haiahem Sakina, Khatmi Djamel Eddine, ” Computational approach in the study of the inclusion processes of Thymol with β-cyclodextrin”, 242 (2017) 714–721Journal of Molecular Liquids.  URL :



 1.    Mansour MOHAMED BOUNABA, KHATMI Djameleddine, Humbel Stephane, Rayenne DJÉMIL,MADI Fatiha, NOUAR Leila,  ”Molecular dynamics and quantum mechanics study of the[2-oxo-N-phenyl-3-oxazolidinesulfonamide@β-cyclodextrin] complex” 222 (2016) 777–782ISSN:01677322. Volume 222. Journal of Molecular Liquids. URL :

2.    Amal ZABOUB,,Fatiha MADI, Rachid MERDES, Messaouda MOHAMEDI, Leila NOUAR,  ” A combined DFT and experimental study of proline/β-cyclodextrin inclusion complex” 216 (2016) 716–723ISSN:01677322. Journal of Molecular Liquids. URL :

3.    Lahcene Abdelmalek, MADI Fatiha, NOUAR Leila, Cheriet Mouna, MERABAT Nora, KHATMI Djameleddine, ” Computational study of inclusion complex formation between carvacrol and β-cyclodextrin in vacuum and in water: Charge transfer, electronic transitions and NBO analysis ” 224 (2016) 62–71. ISSN:01677322 .Journal of Molecular Liquids. URL :



1.    Zekri  Kamel  Eddine,  MADI  Fatiha, Zaboub  Amal, NOUAR  Leila, Merdes  Rachid,  “Investigation  of  the  inclusion  complex  of  tolfenamic  acid  with β -cyclodextrin:  Geometry  and  NBO  analysis”. Comptes Rendus Chimie. 

2.    Ouassila  Attoui-Yahia, Djameleddine  Khatmi, Khairedine  Kraim,  Fouad  Ferkous, “Hydrogen  bonding  investigation  in  Pyridoxine/ β –cyclodextrin complex  based  on  QTAIM  and  NBO  approaches”. Journal of the Taiwan  Institute of Chemical  Engineers.

3.    Rayenne Djemil, Ouassila Attoui-Yahia, and Djameleddine Khatmi, “DFT-ONIOM study of the dopamine –β -CD complex: NBO and AIM analysis”. http://Canadienne de Chimie

4.    Imene Djilani,  Fatiha  Madi, Leila  Nouar,  Sakina  Haiahem,  Mohamed  Rahim, Djamel Eddine  Khatmi,  Abdelaziz  Bouhadiba, “Theoretical  investigation  to  characterize  the  inclusion complex  of  a-lipoic  acid  and  β -cyclodextrin”. Comptes Rendus Chimie . http://

5.    Merabet Nora, Madi Fatiha, Nouar Leila, Haiahem Sakina, Khatmi DjamelEddine,  “Density functional study of inclusion complex of Albendazole/cucurbit [7]uril: Structure, electronic properties, NBO, GIAO and TD-DFT analysis”. Journal of Molecular Liquids.  http://

6.    Madi Fatiha, Bounefla Faiza, Kirati Ichraf, Nouar Leila, Khatmi Djamel Eddine, “  TD-DFT calculations of visible spectra and structural studies of carbendazim inclusion complex with cucurbit[7]uril ”. Journal of the Taiwan Institute of Chemical Engineers.   A. Antony Muthu Prabhu, G.S. Suresh Kumar, Madi Fatiha, S. Sorimuthu M. Sundar Raj “Encapsulation of phenylalanine and 3,4-dihydroxyphenylalanine into β -cyclodextrin: Spectral and molecular modeling studies”. Journal of Molecular Structure. http:// www.



1.    I. LAFIFI, D. KHATMI , “Chapter 13-Theoretical Investigation of the Intramolecular H-Bonding on Tautomerism”. Volume 68 (2014), Pages 257-268, Advances in Quantum Chemistry.

2.    I. DJILANI, L. NOUAR, F. MADI, S. HAIAHEM, A. BOUHADIBA, D. KHATMI,  “Chapter 15- Molecular Modeling Study of Neutral and Cationic Species of Ortho-Anisidine by β- Cyclodextrin”. Volume 68 (2014), Pages 279-291, Advances in Quantum Chemistry. http: //

3.     M. RAHIM, F. MADI, L. NOUAR, S. HAIAHEM, D. FATEH, D. KHATMI,  “Chapter 14- β- Cyclodextrin Interaction with Edaravone Molecular Modeling Study”. Volume 68 (2014), Pages 269-278, Advances in Quantum Chemistry .

4.    Mouhamed Rahim, Fatiha Madi, Leila Nouar, Abdelazize Bouhdiba, Sakina Haiahem, Djemeleddine Khatmi, Youghourta Belhocine. “Driving Forces and Electronic Structure in β- Cyclodextrin/3,3΄Diaminodiphenylsulphone Complex”. Volume 199 (2014), Pages 501-510, Journal of Molecular Liquids.

5.    Lachi Nadia, Khatmi Djameleddine, Djémil  Rayenne, " Theoretical Study of Inclusion Processes of Octopamine with β- Cyclodextrin : PM6, ONIOM, and NBO analysis ”. Volume 17, Issue 12 (2014), Pages 1169 -1175, Comptes Rendus Chimie. http://

6.     Largate Leila, Madi Fatiha, Khatmi Djameleddine, Nouar Leila, “Investigation of the Inclusion Processes of N-Acetyl-4-Aminophenol with Me- β- Cyclodextrin; A Computational Study”. Volume 45, Issue 2 (2014), Pages 387-392, Journal of the Taiwan Institute of Chemical Engineers.



 1.    Sakina HIAHEM, Leila NOUAR, Imen DJILANI, Abdelaziz BOUHDIBA, Fatiha MADI and KHATMI Djameleddine,"Host-Guest complex between b-cyclodextrin and paeonol: a theoretical approach". 16 (2013) 372-379 Comptes Rendus Chimie.

2.   BOUHDIBA Abdelaziz, NOUAR Leila, HAIAHEM Sakina, DJILANI Imen, MADI Fatiha and KHATMI Djameleddine, "Theoretical investigation study based on PM3MM and ONIOM2 calculations of b cyclodextrin complexes with diphenylamine".

3.   DJILANI Imen, NOUAR Leila, MADI Fatiha, Bouhdiba Abdelaziz and KHATMI Djameleddine, "Inclusion complexes of ortho-anisidine and b-cyclodextrin: a quantum mechanics calculations". 16 (2013) 696-703, Comptes Rendus Chimie.

4.    MADI Fatiha, KHATMI Djameleddine, NOUAR Leila and LARGATE Leila, "Computational study on the encapsulation of ethyl paraben into b-cyclodextrin". 76 (2013) 379-384. Journal of inclusion phenomenon and macrocyclic chemistry

5.     MADI Fatiha, KHATMI Djameleddine and LARGATE Leila,"Computational investigation of enol/ketol chlorampenicol with b-cyclodextrin". 77 (2013) 421-427, Journal of inclusion phenomenon and macrocyclic chemistry



1.   MADI fatiha, LARGATE Leila, NOUAR Leila and KHATMI djameleddine, "Theoretical study of the inclusion processes of ethyl p-hydroxybenzoate with ß-cyclodextrin: PM3MM and ONIOM2 calculations".43 (2012) 868-872, Journal of the Taiwan institute of chemical engineers.

2.    HAIAHEM sakina, BOUHDIBA abdelaziz, NOUAR Leila, DJILANI Imen, MADI Fatiha and KHATMI djameleddine.”Molecular docking study on ß-cyclodextrin interactions of metobromuron and [3-(p-bromophenyl)-1-methoxy-1-methylurea]”.74(2012) 191-200, Journal of inclusion phenomenon and macrocyclic chemistry.

3.     BENGHODBANE Soraya and KHATMI Djameleddine, "A theoretical study on the inclusion complexation of doxycycline with Crysmeb.,15 (2012) 371-377. Comptes Rendus Chimie.

4.   Samah HADJAr and KHATMI Djameleddine," Electronic structure and H-bond interactions in b/cyclodextrin / piroxicam complex".volume 9,(2012) 1-6 . Journal of computational and theoretical Nanoscience

5.    DJEMIL Rayenne and KHATMI Djameleddine."Quantum mechanical study of complexation of dopamine and epinephrine with b-cyclodextrin using PM6, ONIOM2 and NBO".9 (2012) 1571-1576. Journal of computational and theoretical Nanoscience

6.    Nassima MALAM, Djameleddine KHATMI, Salah eddine AZZOUZ, Soraya BENGHODBANE and ATTOUI Ouassila Yahia, "Computational studies of 1:2 complex between retinol propionate and b cyclodextrin". 73 (2012) 305-312. Journal of inclusion phenomenon and macrocyclic chemistry,