Publications in collaboration with researchers from King Saud University (10)

2025

  1. Elucidating the mechanism and selectivity of [3 + 2] cycloaddition: a DFT and molecular docking investigation of the reaction of 6-butoxy-5,6-dihydro-4H-1,2-oxazine 2-oxide with dimethyl maleate

    Structural Chemistry, Vol. 36, Núm. 1, pp. 339-350

  2. Synergistic synthesis and computational analysis of novel indazole-2-Pyrone hybrids: Toxicity, Hirshfeld surface insights, and antiviral potential against HIV-1 and Coronaviruses

    Journal of Molecular Structure, Vol. 1321

2024

  1. Comprehensive study on the stereoselective epoxidation of aromatic atlantone: mechanism, ADME analysis, and potential as COVID-19 drug

    Chemistry of Heterocyclic Compounds, Vol. 60, Núm. 11, pp. 568-574

  2. Exploring the synthesis and application of a pyrazole derivative in corrosion protection: Theoretical modeling and experimental investigations

    Journal of Molecular Structure, Vol. 1312

  3. Investigating the chemical reactivity and molecular docking of 2-diazo-3,3,3-trifluoro-1-nitropropane with phenyl methacrylate using computational methods

    Chemistry of Heterocyclic Compounds, Vol. 60, Núm. 11, pp. 592-599

  4. Molecular docking, expounding the chemo-, regio-selectivity, and the mechanism of [3 + 2] cycloloaddition reaction between nitrile-imine and (thio)-chalcone

    Monatshefte fur Chemie, Vol. 155, Núm. 7, pp. 697-707

  5. Quantum evaluation of novel epoxides: molecular docking, dynamics simulation, pharmacokinetics, stereoselectivity, and mechanistic insights into cis-himachalone and cis-himachalol epoxidation

    Chemistry of Heterocyclic Compounds, Vol. 60, Núm. 11, pp. 575-583

  6. Quantum study of the [3+2] cycloaddition of nitrile oxide and carvone oxime: insights into toxicity, pharmacokinetics, and mechanism

    Chemistry of Heterocyclic Compounds, Vol. 60, Núm. 11, pp. 646-654

  7. Synthesis, X-ray analysis, and antiviral evaluation of allohimachalol: Insights into stereoselectivity in epoxidation

    Journal of Molecular Structure, Vol. 1305

2023

  1. Investigation of the molecular mechanism and diastereoselectivity in the [3 + 2] cycloaddition reaction between acetonitrile oxide and Cis-3,4-Dichlorocyclobutene: Insights from MEDT and docking study

    Computational and Theoretical Chemistry, Vol. 1228