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  1. AU="Muneerah Mogren AlMogren"
  2. AU="Koliatsos, Vassilis E."

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  1. Article ; Online: Ab Initio Study of the Large Amplitude Motions of Various Monosubstituted Isotopologues of Methylamine (CH3-NH2)

    Muneerah Mogren Al-Mogren / María Luisa Senent

    Frontiers in Chemistry, Vol

    2021  Volume 9

    Abstract: CCSD(T)-F12 theory is applied to determine electronic ground state spectroscopic parameters of various isotopologues of methylamine (CH3-NH2) containing cosmological abundant elements, such as D, 13C and 15N. Special attention is given to the far ... ...

    Abstract CCSD(T)-F12 theory is applied to determine electronic ground state spectroscopic parameters of various isotopologues of methylamine (CH3-NH2) containing cosmological abundant elements, such as D, 13C and 15N. Special attention is given to the far infrared region. The studied isotopologues can be classified in the G12, G6 and G4 molecular symmetry groups. The rotational and centrifugal distortion constants and the anharmonic fundamentals are determined using second order perturbation theory. Fermi displacements of the vibrational bands are predicted. The low vibrational energy levels corresponding to the large amplitude motions are determine variationally using a flexible three-dimensional model depending on the NH2 bending and wagging and the CH3 torsional coordinates. The model has been defined assuming that, in the amine group, the bending and the wagging modes interact strongly. The vibrational levels split into six components corresponding to the six minima of the potential energy surface. The accuracy of the kinetic energy parameters has an important effect on the energies. Strong interactions among the large amplitude motions are observed. Isotopic effects are relevant for the deuterated species.
    Keywords methylamine ; LAM ; torsion ; wagging ; 13CH3NH2 ; CH315NH2 ; Chemistry ; QD1-999
    Subject code 541
    Language English
    Publishing date 2021-09-01T00:00:00Z
    Publisher Frontiers Media S.A.
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  2. Article ; Online: QSAR modeling using the Gaussian process applied for a series of flavonoids as potential antioxidants

    Samia Boudergua / Salah Belaidi / Muneerah Mogren AlMogren / Aouda Bounif / Mohamed Bakhouch / Samir Chtita

    Journal of King Saud University: Science, Vol 35, Iss 8, Pp 102898- (2023)

    2023  

    Abstract: Flavonoids have been the subject of several studies for many years, particularly due to their high antioxidant activity. However, understanding the structure–activity relationships (SAR) of flavonoids is crucial for optimizing their properties and ... ...

    Abstract Flavonoids have been the subject of several studies for many years, particularly due to their high antioxidant activity. However, understanding the structure–activity relationships (SAR) of flavonoids is crucial for optimizing their properties and designing new derivatives with enhanced activities. In this study, we employed Quantitative Structure-Activity Relationship (QSAR) methods to analyze a group of 31 flavonoids with known biological activity. The Gaussian program was used to calculate the molecular descriptors. Using statistical modeling techniques, such as multiple linear regression, we developed QSAR models to correlate the molecular descriptors with the activity values. The models were rigorously validated using appropriate procedures to ensure their reliability and predictive power with a correlation coefficient R2pred = 0.86, and an absolute average relative error (AARE pred) of 0.06 for the test set.
    Keywords Flavonoids ; Antioxidant ; QSAR ; Gaussian process ; PCA ; HCA ; Science (General) ; Q1-390
    Subject code 540
    Language English
    Publishing date 2023-11-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  3. Article ; Online: A DFT and TD-DFT study on emodin and purpurin and their functionalized molecules to produce promising organic semiconductor materials

    Zemzem Ali / Sahar Abdalla / Elfatih A. Hassan / Yunusa Umar / Muneerah Mogren Al-Mogren

    Journal of King Saud University: Science, Vol 34, Iss 5, Pp 102117- (2022)

    2022  

    Abstract: Density functional theory (DFT) computations were done to explore the optical and electronic properties of two conjugated molecules, emodin and purpurin, as potential organic semi-conductors. The molecules were functionalized to explore the impact of ... ...

    Abstract Density functional theory (DFT) computations were done to explore the optical and electronic properties of two conjugated molecules, emodin and purpurin, as potential organic semi-conductors. The molecules were functionalized to explore the impact of functionalization on the electronic and optical properties. The properties calculated include reorganization energy (λh and λe), adiabatic ionization potential (IP), adiabatic electron affinity (EA), chemical hardness (n), HOMO and LUMO energies, and HOMO-LUMO energy gap (Eg) via B3LYP/6–3++G (d, p) method. In addition, the maximum absorption (λmax) and oscillator strength (f) at the excited states in vacuum and solvent (Ethanol) were investigated using time-dependent density functional theory (TD-DFT). The introduction of functional groups to emodin was considered to convert the molecule from a p-type into an n-type material, while purpurin is considered as an n-type material, its functionalization with NO2 and 2F resulted in a slight increase in λe values, which is considered detrimental for the process of charge-transport. However, the functionalized molecules have shown an increase in EA and a decrease in LUMO energy level, indicating their potential use as n-type materials. Furthermore, to have an understanding of the intermolecular interactions in emodin and purpurin molecules, Hirshfeld surface analysis and energy framework were studied.
    Keywords Organic semiconductors ; Optical properties ; Electronic properties ; DFT ; TD-DFT ; Science (General) ; Q1-390
    Subject code 541
    Language English
    Publishing date 2022-07-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  4. Article ; Online: Unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitors

    Samir Chtita / Salah Belaidi / Faizan Abul Qais / Mebarka Ouassaf / Muneerah Mogren AlMogren / Ateyah A. Al-Zahrani / Mohamed Bakhouch / Assia Belhassan / Hanane Zaki / Mohammed Bouachrine / Tahar Lakhlifi

    Journal of King Saud University: Science, Vol 34, Iss 7, Pp 102226- (2022)

    Molecular docking, molecular dynamics, and ADME scoring investigations

    2022  

    Abstract: COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused more than 452 million affected cases and more than 6 million death worldwide. Hence, ... ...

    Abstract COVID-19 pandemic caused by very severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) agent is an ongoing major global health concern. The disease has caused more than 452 million affected cases and more than 6 million death worldwide. Hence, there is an urgency to search for possible medications and drug treatments. There are no approved drugs available to treat COVID-19 yet, although several vaccine candidates are already available and some of them are listed for emergency use by the world health organization (WHO). Identifying a potential drug candidate may make a significant contribution to control the expansion of COVID-19. The in vitro biological activity of asymmetric disulfides against coronavirus through the inhibition of SARS-CoV-2 main protease (Mpro) protein was reported. Due to the lack of convincing evidence those asymmetric disulfides have favorable pharmacological properties for the clinical treatment of Coronavirus, in silico evaluation should be performed to assess the potential of these compounds to inhibit the SARS-CoV-2 Mpro.In this context, we report herein the molecular docking for a series of 40 unsymmetrical aromatic disulfides as SARS-CoV-2 Mpro inhibitor. The optimal binding features of disulfides within the binding pocket of SARS-CoV-2 endoribonuclease protein (Protein Data Bank [PDB]: 6LU7) was described. Studied compounds were ranked for potential effectiveness, and those have shown high molecular docking scores were proposed as novel drug candidates against SARS-CoV-2. Moreover, the outcomes of drug similarity and ADME (Absorption, Distribution, Metabolism, and Excretion) analyses have may have the effectiveness of acting as medicines, and would be of interest as promising starting point for designing compounds against SARS-CoV-2. Finally, the stability of these three compounds in the complex with Mpro was validated through molecular dynamics (MD) simulation, in which they displayed stable trajectory and molecular properties with a consistent interaction profile.
    Keywords COVID-19 ; SARS-CoV-2 ; Disulfides ; Molecular docking ; Molecular dynamics ; Main protease ; Science (General) ; Q1-390
    Subject code 540
    Language English
    Publishing date 2022-10-01T00:00:00Z
    Publisher Elsevier
    Document type Article ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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    Kategorien

    Inter-library loan at ZB MED

    Your chosen title can be delivered directly to ZB MED Cologne location if you are registered as a user at ZB MED Cologne.

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