Samir Kenouche

University of Biskra — DZ

Computer Science · Physical Sciences

9h-index283citations32works0.92yr avg
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Research Topics

Computational Drug Discovery Methods(11), Horticultural and Viticultural Research(4), Synthesis and biological activity(3), Spectroscopy and Chemometric Analyses(3), Crystallography and molecular interactions(3)

Publications32 total

Topological Electronic Sensitivity Index (TESI): Weighted Graph Spectral Analysis of Molecular Systems with Electron Delocalization Indices
2026Open Access
Molecular Insights Into N <sup>4</sup> HDPP Derivatives as Potential MTDH–SND1 Interaction Inhibitors in Metastatic Breast Cancer: A Combined Docking, Molecular Dynamics, MEP, and ADME‐T Study
ChemistrySelect·2026Open Access
DFT Insights into the Be12O12 Nanocage as a Promising Nanomaterial for Amino Acid Detection
Journal of Cluster Science·2025· 3 cited
Neither more nor less: Four types of carbon–carbon bonds in C20 revealed using local hyper-softness
Computational and Theoretical Chemistry·2025
Neither More Nor Less: Four Types of Carbon-Carbon Bonds in C20 Revealed Using Local Hyper-Softness
SSRN Electronic Journal·2025Open Access
The linear response function $$\chi (\textbf{r}, \textbf{r}^{'})$$: another perspective
Journal of Mathematical Chemistry·2024
Aromaticity of six-membered nitro energetic compounds through molecular electrostatic potential, magnetic, electronic delocalization and reactivity-based indices
Journal of Molecular Graphics and Modelling·2024· 3 cited
The effect of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si221.svg" display="inline" id="d1e4037"> <mml:mrow> <mml:mrow> <mml:mo>{</mml:mo> <mml:mi mathvariant="normal">O</mml:mi> <mml:mo>,</mml:mo> <mml:mi mathvariant="normal">N</mml:mi> <mml:mo>}</mml:mo> </mml:mrow> <mml:mo linebreak="goodbreak" linebreakstyle="after">=</mml:mo> <mml:mi mathvariant="normal">X</mml:mi> <mml:mo linebreak="goodbreak" linebreakstyle="after">⋯</mml:mo> <mml:mi mathvariant="normal">M</mml:mi> <mml:mo linebreak="goodbreak" linebreakstyle="after">=</mml:mo> <mml:mrow> <mml:mo>{</mml:mo> <mml:mi mathvariant="normal">Ti,Zr,Hf</mml:mi> <mml:mo>}</mml:mo> </mml:mrow> </mml:mrow> </mml:math> interactions on the sensitivity of C NO <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si78.svg" display="inline" id="d1e4071"> <mml:msub> <mml:mrow/> <mml:mrow> <mml:mn>2</mml:mn> </mml:mrow> </mml:msub> </mml:math> trigger bonds in FOX-7: Approach based on the QTAIM/EDA-NOCV analysis
Journal of Molecular Graphics and Modelling·2023· 1 cited
Investigation of spirooxindole-pyrrolidine derivatives as acetylcholinesterase inhibitors using molecular docking/dynamics simulations, bioisosteric replacement, MEP, and ADME/Tox properties
Biologia·2023· 3 cited
Molecular docking/dynamics simulations, MEP analysis, bioisosteric replacement and ADME/T prediction for identification of dual targets inhibitors of Parkinson’s disease with novel scaffold
In Silico Pharmacology·2023· 11 citedOpen Access
The Effect of {O,N} = X [[Equation]] M = {Ti,Zr,Hf} Interactions on the Sensitivity of C-No2 is Trigger Bonds in Fox-7: Approach Based on the Qtaim/Eda-Nocv Analysis
SSRN Electronic Journal·2023Open Access
A computational study of potent series of selective estrogen receptor degraders for breast cancer therapy
Journal of Biomolecular Structure and Dynamics·2022· 8 cited
Explaining the High Catalytic Activity in Bis(indenyl)methyl Zirconium Cation Using Combined EDA‐NOCV/QTAIM Approach
ChemPhysChem·2022· 3 cited
Theoretical investigation of the effect of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si129.svg" display="inline" id="d1e2003"> <mml:mrow> <mml:mi mathvariant="normal">O</mml:mi> <mml:mo linebreak="goodbreak" linebreakstyle="after">⋯</mml:mo> <mml:mi mathvariant="normal">M</mml:mi> <mml:mo linebreak="goodbreak" linebreakstyle="after">=</mml:mo> <mml:mrow> <mml:mo>{</mml:mo> <mml:mi mathvariant="normal">Ti</mml:mi> <mml:mo>,</mml:mo> <mml:mi mathvariant="normal">Zr</mml:mi> <mml:mo>,</mml:mo> <mml:mi mathvariant="normal">Hf</mml:mi> <mml:mo>}</mml:mo> </mml:mrow> </mml:mrow> </mml:math> interactions on the sensitivity of energetic N-nitro compounds
Journal of Molecular Graphics and Modelling·2022· 4 cited
Investigation of [3H]diazepam derivatives as allosteric modulators of GABAA receptor α1β2γ2 subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis
Structural Chemistry·2022· 10 citedOpen Access
A combined QTAIM/IRI topological analysis of the effect of axial/equatorial positions of NH2 and CN substituents in the [(PY5Me2)MoO]+ complex
Journal of Molecular Graphics and Modelling·2022· 8 cited
The antioxidant capacity of myricetin. A molecular electrostatic potential analysis based on DFT calculations
Chemical Physics Letters·2022· 50 cited
Molecular docking/dynamic simulations, MEP, ADME-TOX-based analysis of xanthone derivatives as CHK1 inhibitors
Structural Chemistry·2022· 9 cited
Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs
Orbital - The Electronic Journal of Chemistry·2021· 8 citedOpen Access
K-means clustering analysis, ADME/pharmacokinetic prediction, MEP, and molecular docking studies of potential cytotoxic agents
Structural Chemistry·2021· 22 cited
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Frequent Co-authors

Jorge I. Martínez‐Araya(10), Christophe Goze‐Bac(8), Nadjib Melkemi(8), Ismail Daoud(7), Nadia Bertin(5), Mikolaj Cieslak(5), Christophe Godin(5), Ahlem Belkadi(5), R. Djebaïli(5), Nassima Bachir(5), Joulia Larionova≠(4), Yannick Guari≠(4), Michel Zanca(4), Marine Perrier(3), Jérôme Long(3), Fouzia Mesli(3), Michel Génard(3), T. Kalaivani(2), A. Lascialfari(2), Manuel Mariani(2)