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Article ; Online: DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19

Olfa Noureddine / Noureddine Issaoui / Omar Al-Dossary

Journal of King Saud University: Science, Vol 33, Iss 1, Pp 101248- (2021)

2021

Abstract: The recently emerged COVID-19 virus caused hundreds of thousands of deaths and instigated a widespread fear, threatening the world’s most advanced health security. In 2020, chloroquine derivatives are among the drugs tested against the coronavirus ... ...

Abstract	The recently emerged COVID-19 virus caused hundreds of thousands of deaths and instigated a widespread fear, threatening the world’s most advanced health security. In 2020, chloroquine derivatives are among the drugs tested against the coronavirus pandemic and showed an apparent efficacy. In the present work, the chloroquine and the chloroquine phosphate molecules have been proposed as potential antiviral for the treatment of COVID-19 diseases combining DFT and molecular docking calculations. Molecular geometries, electronic properties and molecular electrostatic potential were investigated using density functional theory (DFT) at the B3LYP/6-31G* method. As results, we found a good agreement between the theoretical and the experimental geometrical parameters (bond lengths and bond angles). The frontier orbitals analysis has been calculated at the same level of theory to determine the charge transfer within the molecule. In order to perform a better description of the FMOs, the density of states was determined. The molecular electrostatic potential maps were calculated to provide information on the chemical reactivity of molecule and also to describe the intermolecular interactions. All these studies help us a lot in determining the reactivity of the mentioned compounds. Finally, docking calculations were carried out to determine the pharmaceutical activities of the chloroquine derivatives against coronavirus diseases. The choice of these ligands was based on their antiviral activities.
Keywords	COVID-19 ; DFT ; FMOs ; MEP surfaces ; Docking simulations ; Science (General) ; Q1-390
Subject code	541
Language	English
Publishing date	2021-01-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article ; Online: Catheterized chicken for training on ultrasound-guided vascular access: A simple, cost-effective, and effective model.

Chakroun-Walha, Olfa / Karray, Rim / Jerbi, Mouna / Affes, Houcem / Nasri, Abdennour / Salem, Imen / Issaoui, Fadhila / Ben Dhaou, Mahdi / Rekik, Noureddine

African journal of emergency medicine : Revue africaine de la medecine d'urgence

2024 Volume 14, Issue 2, Page(s) 91–95

Abstract: Ultrasound-guided vascular access is a medical procedure that is becoming increasingly common in daily practice and is recommended to avoid iatrogenic complications. One of the procedures with a high-risk rate of complications is the vascular puncture. ... ...

Abstract	Ultrasound-guided vascular access is a medical procedure that is becoming increasingly common in daily practice and is recommended to avoid iatrogenic complications. One of the procedures with a high-risk rate of complications is the vascular puncture. However, training on this technique can be challenging due to the limited availability of simulation models. We propose a simple, cost-effective, and effective ultrasound-guided vascular access simulation model that utilizes chicken breast and a urine catheter to address this need.
Language	English
Publishing date	2024-04-16
Publishing country	Netherlands
Document type	Journal Article
ISSN	2211-4203
ISSN (online)	2211-4203
DOI	10.1016/j.afjem.2024.03.005
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19.

Noureddine, Olfa / Issaoui, Noureddine / Al-Dossary, Omar

Journal of King Saud University. Science

2020 Volume 33, Issue 1, Page(s) 101248

Abstract: The recently emerged COVID-19 virus caused hundreds of thousands of deaths and instigated a widespread fear, threatening the world's most advanced health security. In 2020, chloroquine derivatives are among the drugs tested against the coronavirus ... ...

Abstract	The recently emerged COVID-19 virus caused hundreds of thousands of deaths and instigated a widespread fear, threatening the world's most advanced health security. In 2020, chloroquine derivatives are among the drugs tested against the coronavirus pandemic and showed an apparent efficacy. In the present work, the chloroquine and the chloroquine phosphate molecules have been proposed as potential antiviral for the treatment of COVID-19 diseases combining DFT and molecular docking calculations. Molecular geometries, electronic properties and molecular electrostatic potential were investigated using density functional theory (DFT) at the B3LYP/6-31G* method. As results, we found a good agreement between the theoretical and the experimental geometrical parameters (bond lengths and bond angles). The frontier orbitals analysis has been calculated at the same level of theory to determine the charge transfer within the molecule. In order to perform a better description of the FMOs, the density of states was determined. The molecular electrostatic potential maps were calculated to provide information on the chemical reactivity of molecule and also to describe the intermolecular interactions. All these studies help us a lot in determining the reactivity of the mentioned compounds. Finally, docking calculations were carried out to determine the pharmaceutical activities of the chloroquine derivatives against coronavirus diseases. The choice of these ligands was based on their antiviral activities.
Language	English
Publishing date	2020-11-25
Publishing country	Saudi Arabia
Document type	Journal Article
ISSN	2213-686X
ISSN (online)	2213-686X
DOI	10.1016/j.jksus.2020.101248
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Article: Koilonychia in a Patient with Alopecia Areata.

Litaiem, Noureddine / Charfi, Olfa / Bacha, Takwa / Zeglaoui, Faten

The Journal of clinical and aesthetic dermatology

2021 Volume 14, Issue 2, Page(s) 42–43

Abstract: Alopecia areata (AA) is an autoimmune disease that affects the hair follicles and leads to nonscarring alopecia. Nails changes are a common manifestation in AA, with an average prevalence of 30 percent. Both nail changes and hair loss in AA are ... ...

Abstract	Alopecia areata (AA) is an autoimmune disease that affects the hair follicles and leads to nonscarring alopecia. Nails changes are a common manifestation in AA, with an average prevalence of 30 percent. Both nail changes and hair loss in AA are associated with lymphocytic inflammation and are thought to be a result of a loss of immune privilege in both hair follicle and nail apparatus. Koilonychia, or "spoon nails," is a nail dystrophy where the nail plate is depressed centrally and everted laterally. Causes of nail spooning are various, but koilonychia is usually associated with iron deficiency and inflammatory dermatoses, such as psoriasis and lichen planus. Koilonychia is very rarely reported in association with AA in the English literature and its prognostic significance is still unknown. We report a case of a 25-year-old female patient who presented with AA focalis and koilonychia that regressed almost completely after oral corticosteroids, with an accompanying discussion of the pathogenesis and prognostic value of koilonychia.
Language	English
Publishing date	2021-02-01
Publishing country	United States
Document type	Case Reports
ISSN	1941-2789
ISSN	1941-2789
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Blastomycosis‐like pyoderma in an immunocompetent patient

Fatma Sahli / Noureddine Litaiem / Soumaya Gara / Olfa Charfi / Soumaya Rammeh / Faten Zeglaoui

Clinical Case Reports, Vol 10, Iss 2, Pp n/a-n/a (2022)

2022

Abstract: Abstract Blastomycosis‐like pyoderma is a rare skin disorder most commonly caused by bacterial infection. It is usually diagnosed in immunocompromised patients. We report a case of BLP in an immunocompetent woman, who presented with a 6‐week history of ... ...

Abstract	Abstract Blastomycosis‐like pyoderma is a rare skin disorder most commonly caused by bacterial infection. It is usually diagnosed in immunocompromised patients. We report a case of BLP in an immunocompetent woman, who presented with a 6‐week history of verrucous cutaneous plaque of the left wrist.
Keywords	dermatology ; health maintenance ; infectious diseases ; Medicine ; R ; Medicine (General) ; R5-920
Language	English
Publishing date	2022-02-01T00:00:00Z
Publisher	Wiley
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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Article: Blastomycosis-like pyoderma in an immunocompetent patient.

Sahli, Fatma / Litaiem, Noureddine / Gara, Soumaya / Charfi, Olfa / Rammeh, Soumaya / Zeglaoui, Faten

Clinical case reports

2022 Volume 10, Issue 2, Page(s) e05479

Abstract: Blastomycosis-like pyoderma is a rare skin disorder most commonly caused by bacterial infection. It is usually diagnosed in immunocompromised patients. We report a case of BLP in an immunocompetent woman, who presented with a 6-week history of verrucous ... ...

Abstract	Blastomycosis-like pyoderma is a rare skin disorder most commonly caused by bacterial infection. It is usually diagnosed in immunocompromised patients. We report a case of BLP in an immunocompetent woman, who presented with a 6-week history of verrucous cutaneous plaque of the left wrist.
Language	English
Publishing date	2022-02-25
Publishing country	England
Document type	Case Reports
ZDB-ID	2740234-4
ISSN	2050-0904
ISSN	2050-0904
DOI	10.1002/ccr3.5479
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Article ; Online: Patients with vitiligo have a distinct affective temperament profile: A cross-sectional study using Temperament Evaluation of Memphis, Paris, and San Diego Auto-Questionnaire.

Litaiem, Noureddine / Charfi, Olfa / Ouanes, Sami / Gara, Soumaya / Zeglaoui, Faten

Skin health and disease

2022 Volume 3, Issue 1, Page(s) e157

Abstract: Background: Vitiligo is a skin disease associated with significant psychiatric comorbidities. Affective temperaments represent the inherited foundation of personality and represent the biologically stable part of emotional reactivity. Studies assessing ... ...

Abstract	Background: Vitiligo is a skin disease associated with significant psychiatric comorbidities. Affective temperaments represent the inherited foundation of personality and represent the biologically stable part of emotional reactivity. Studies assessing the temperament profile of patients with vitiligo are still scarce. Method: This was a cross-sectional study enrolling 34 patients with vitiligo and 34 age and sex-matched healthy controls. Affective temperament profile was investigated using the Temperament Evaluation of Memphis, Paris, and San Diego Auto-questionnaire. Dermatology life quality index was used to evaluate disease impact on patients' quality of life. Results: We found significant differences with vitiligo patients scoring higher in anxious (11.5 ± 4.76 vs. 9.06 ± 6.22; Conclusions: This study demonstrated that patients with vitiligo have a distinct premorbid temperament profile. Having low hyperthymic and high anxious temperament traits seem to predispose patients to be less resilient to psychological stressors. A better understanding of the affective traits of vitiligo patients would be vital in personalising and adapting the management of this chronic skin disease.
Language	English
Publishing date	2022-08-12
Publishing country	England
Document type	Journal Article
ISSN	2690-442X
ISSN (online)	2690-442X
DOI	10.1002/ski2.157
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Article ; Online: Advanced investigation of a putative adsorption process of nine non key food odorants (non-KFOs) on the broadly tuned human olfactory receptor OR2W1: Statistical physics modeling and molecular docking study.

Ben Khemis, Ismahene / Noureddine, Olfa / Smati, Houda / Aouaini, Fatma / Ben Hadj Hassine, Siwar / Ben Lamine, Abdelmottaleb

International journal of biological macromolecules

2023 Volume 233, Page(s) 123548

Abstract: In the present paper, statistical physics formalism was used to understand the olfactory perception via the investigation of dose-olfactory response curves of a putative adsorption process of nine non key food odorants (non-KFOs) on the broadly tuned ... ...

Abstract	In the present paper, statistical physics formalism was used to understand the olfactory perception via the investigation of dose-olfactory response curves of a putative adsorption process of nine non key food odorants (non-KFOs) on the broadly tuned human olfactory receptor OR2W1, in order to quantitative characterize the interactions between the nine studied non-KFOs, i. e., furfuryl sulfide, furfuryl disulfide, benzyl methyl disulfide, furfuryl methyl disulfide, benzyl methyl sulfide, 1-phenylethanethiol, benzyl mercaptan, furfuryl methyl sulfide and 3-phenylpropanol molecules and OR2W1 binding sites at a molecular level. Two advanced adsorption models have been proposed: the advanced monolayer monoenergy model (monolayer model with identical and independent olfactory receptor binding sites) (Model 1) and the advanced monolayer model with two independent types of olfactory receptor binding sites (Model 2). It was concluded that the monolayer monoenergy model was selected as the most adequate model to fit the experimental dose-olfactory response curves tabulated in literature. Actually, the numerical values of the three fitted physico-chemical parameters (R
MeSH term(s)	Humans ; Adsorption ; Molecular Docking Simulation ; Odorants ; Physics ; Receptors, Odorant/metabolism
Chemical Substances	dimethyl disulfide (3P8D642K5E) ; Receptors, Odorant ; OR2W1 protein, human
Language	English
Publishing date	2023-02-08
Publishing country	Netherlands
Document type	Journal Article
ZDB-ID	282732-3
ISSN	1879-0003 ; 0141-8130
ISSN (online)	1879-0003
ISSN	0141-8130
DOI	10.1016/j.ijbiomac.2023.123548
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Article ; Online: Quantum chemical studies on molecular structure, AIM, ELF, RDG and antiviral activities of hybrid hydroxychloroquine in the treatment of COVID-19: Molecular docking and DFT calculations.

Noureddine, Olfa / Issaoui, Noureddine / Medimagh, Mouna / Al-Dossary, Omar / Marouani, Houda

Journal of King Saud University. Science

2021 Volume 33, Issue 2, Page(s) 101334

Abstract: Structure-activity relationships for hydroxychloroquine compound and its derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives showed an apparent efficacy against coronavirus related pneumonia. For this reason, the ... ...

Abstract	Structure-activity relationships for hydroxychloroquine compound and its derivatives resulted in a potent antiviral activity. Where hydroxychloroquine derivatives showed an apparent efficacy against coronavirus related pneumonia. For this reason, the current study is focused on the structural properties of hydroxychloroquine and hydroxychloroquine sulfate. Optimized structures of these molecules have been reported by using DFT method at B3LYP/6-31G* level of theory. The geometric were determined and compared with the experimental crystal structure. The intra and intermolecular interactions which exist within these compounds are analyzed by different methods namely the topological analysis AIM, ELF and the reduced gradient of the density. These approaches make it possible in particular to study the properties of hydrogen bonds. The highest occupied molecular orbital and the lowest unoccupied molecular orbital energy levels are constructed and the corresponding frontier energy gaps are determined to realize the charge transfer within the molecule. The densities of state diagrams were determined to calculate contributions to the molecular orbitals. The molecular electrostatic potential surfaces are determined to give a visual representation of charge distribution of these ligands and to provide information linked to electrophilic and nucleophilic sites localization. Finally, these derivatives were evaluated for the inhibition of COVID-19 activity by using the molecular docking method.
Language	English
Publishing date	2021-01-06
Publishing country	Saudi Arabia
Document type	Journal Article
ISSN	2213-686X
ISSN (online)	2213-686X
DOI	10.1016/j.jksus.2020.101334
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Article ; Online: Quantum chemical calculations, spectroscopic properties and molecular docking studies of a novel piperazine derivative

Olfa Noureddine / Noureddine Issaoui / Sofian Gatfaoui / Omar Al-Dossary / Houda Marouani

Journal of King Saud University: Science, Vol 33, Iss 2, Pp 101283- (2021)

2021

Abstract: This work is devoted to investigating the molecular geometry, biological activities, electronic and vibrational characteristics of 1-phenylpiperazin-1,4-diium nitrate monohydrate (1PPNO3) by combining quantum chemical calculations with molecular docking. ...

Abstract	This work is devoted to investigating the molecular geometry, biological activities, electronic and vibrational characteristics of 1-phenylpiperazin-1,4-diium nitrate monohydrate (1PPNO3) by combining quantum chemical calculations with molecular docking. The geometric structure has been optimized with the Density functional theory (DFT) method using B3LYP-D and WB97XD functional. By referring to the values of the RMSD, the DFT calculation reproduces well the bonds lengths and the angles. Atoms-in-molecules, reduced density gradient and electron localization function analyses have been carried out to study the intra and intermolecular interactions within molecule, in particular to study the properties of hydrogen bonds. NBO orbital analysis has been reported to study electronic exchanges and transfer reactions between donor and acceptor compounds. In addition, Hirshfeld Surface Analysis (HS) was evaluated in order to discern the interactions in the crystal structure. The molecular electrostatic potential was calculated to identify the electrophilic and nucleophilic sites which favor the formation of hydrogen bonds. Inhibitor characteristics of 1PPNO3 on Kalirin-7 and monoamine oxidase B enzymes with several selective inhibitors were examined by molecular docking. Finally, thermal (DTA) and thermogravimetric (TG) analyses for the title compound have been conducted and the thermodynamic properties were determined via model chemistry.
Keywords	DFT ; AIM ; NBO analysis ; Hirshfeld surface ; Docking calculations ; Parkinson ; Science (General) ; Q1-390
Subject code	540 ; 541
Language	English
Publishing date	2021-03-01T00:00:00Z
Publisher	Elsevier
Document type	Article ; Online
Database	BASE - Bielefeld Academic Search Engine (life sciences selection)

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