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12 ta ish

Ish: AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

  1. Prediction of COVID-19 manipulation by selective ACE inhibitory compounds of Potentilla reptant root: In silico study and ADMET profile

    Yuan Xu, Mahmood Al-Mualm, Ermias Mergia Terefe +12

    MaqolaComputational Drug Discovery MethodsArabian Journal of Chemistry20221 iqtibos
    ABI

  2. Synthesis, structure, Hirshfeld surface analysis, and molecular docking studies of the cocrystal between the Cu(II) complex of salicylic acid and uncoordinated piracetam

    Nazokat N Yuldasheva, Ikram Abdullaev, Oybek Khudoyberganov +9

    MaqolaCrystallography and molecular interactionsTURKISH JOURNAL OF CHEMISTRY20241 iqtibos
    ABI

  3. Tetrahydroisoquinoline derivative: Design, synthesis, characterization, crystal structure investigation, and computational studies approach

    Shaaban K. Mohamed, Muhammad Ashfaq, S. Karthikeyan +8

    MaqolaChemical synthesis and pharmacological studiesJournal of Molecular Structure20250 iqtibos
    ABI

  4. Insights into impact of polar protic and aprotic solvents on bioactive features of 3-(Dimethylaminomethyl)-5-nitroindole: A DFT study and molecular dynamics simulations

    Stève–Jonathan Koyambo-Konzapa, Berthelot Saïd Duvalier Ramlina Vamhindi, Bekzod Khudaykulov +5

    MaqolaFree Radicals and AntioxidantsPLoS ONE20250 iqtibos
    ABI

  5. Fluorescence Properties of (E)-4-((2-fluorobenzylidene) amino) Benzenesulfonamide: Synthesis, Spectroscopic, Cyclic Voltammetry, Antibacterial, and Molecular Docking Studies

    K.P. Lisha, Sami A. Al‐Hussain, N. Elangovan +4

    MaqolaMetal complexes synthesis and propertiesJournal of Fluorescence20250 iqtibos
    ABI

  6. Phytochemical compositions and cytotoxic activity of Conamomum vietnamense rhizome fractionated extract: in vitro and in silico screenings

    Tran Van Chen, Minh Kiep, Nguyen Bao Tran Pham +4

    MaqolaPiperaceae Chemical and Biological StudiesBotanical Sciences20250 iqtibos
    ABI

  7. Synthesis, structure, Hirshfeld surface analysis, molecular docking, and molecular dynamic studies of two carbendazim salts

    Zebo Azatovna Boltayeva, Б. Т. Ибрагимов, A. G. Eshimbetov +10

    MaqolaPhenothiazines and Benzothiazines Synthesis and ActivitiesStructural Chemistry20250 iqtibos
    ABI

  8. Probing the Interaction Between Icariin and Proteinase K: A Combined Spectroscopic and Molecular Modeling Study

    Zhongbao Han, Huizi Zheng, Yong Qi +3

    MaqolaMedicinal Plant Pharmacodynamics ResearchBiophysica20250 iqtibos
    ABI

  9. Comprehensive analysis of magnesium nitrate–urea coordination compounds: synthesis, characterization, and applications

    Zulfiya Djumanazarova, Shakhnoza Kadirova, Nuritdin Kattayev +7

    MaqolaMetal-Organic Frameworks: Synthesis and ApplicationsJournal of the Iranian Chemical Society20250 iqtibos
    ABI

  10. Elucidating fungicide complex formation mechanisms with Phytophthora infestans target proteins: In silico insights

    P. D. Timkin, Yusufjon Gafforov, Mengcen Wang +4

    MaqolaPlant Pathogens and ResistanceBIORISK – Biodiversity and Ecosystem Risk Assessment20250 iqtibos
    ABI

  11. Molecular docking and DFT study of rasagiline derivatives with MAO enzymes and their interaction with carbon nanostructure-based nanocarriers

    Aidin Pezeshki, Milad Nouraliei, Mohammed Fanokh Al-Owaidi +3

    MaqolaCarbon and Quantum Dots ApplicationsDiamond and Related Materials20250 iqtibos
    ABI

  12. Molecular Docking and DFT-Based Evaluation of Pyridine-2-Carbothioamide First-Row Transition-Metal Complexes Targeting Topoisomerase IIα

    Mehribon Pirimova, Masud Karimov, Djalilov Turapovich Abdulahat +5

    MaqolaCancer therapeutics and mechanismsBiomedical & Pharmacology Journal20260 iqtibos
    ABI