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  1. 1
    Molecular docking and molecular dynamic simulations of apoptosis proteins with potential anticancer compounds present in Clinacanthus nutans extract using gas chromatography–mass spectrometry
    “… dynamic simulations. To address this objective, the compounds found in the SF2 extract of C. nutans were…”
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    Article
  2. 2
    Molecular docking and dynamics simulations revealed the potential inhibitory activity of honey-iQfood ingredients against GSK-3β and CDK5 protein targets for brain health
    “… of Honey-iQfood through HPLC analysis, molecular docking, and dynamic simulations. Two potential compounds…”
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    Article; Early Access
  3. 3
    Molecular docking and dynamics simulations revealed the potential inhibitory activity of honey-iQfood ingredients against GSK-3β and CDK5 protein targets for brain health
    “… HPLC analysis, molecular docking, and dynamic simulations. Two potential compounds, andrographolide…”
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    Article
  4. 4
    Insight parameter drug design for human β-tryptase inhibition integrated molecular docking, QSAR, molecular dynamics simulation, and pharmacophore modelling studies of α-keto-[1,2,4]-oxadiazoles
    “…). In addition, molecular dynamics (MD) simulation and molecular mechanics generalised born surface area (MM-GBSA…”
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    Article
  5. 5
    Synthesis of new urease enzyme inhibitors as antiulcer drug and computational study
    “… interaction inhibition. Structure activity relationship (SAR) has been established for all analogues…”
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    Article
  6. 6
    Synthesis, in vitro biological screening and docking study of benzo[d]oxazole bis Schiff base derivatives as a potent anti-Alzheimer agent
    “… in the structure of derivatives was brought in the last step via using various substituted aromatic aldehydes…”
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    Article
  7. 7
    Synthesis, anti-diabetic and in silico QSAR analysis of flavone hydrazide Schiff base derivatives
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    Article
  8. 8
    Novel hydrazone schiff’s base derivatives of polyhydroquinoline: synthesis, in vitro prolyl oligopeptidase inhibitory activity and their Molecular docking study
    “… were used to structurally infer all of the synthesized compounds and lastly evaluated for prolyl…”
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    Article
  9. 9
    Virtual screening of bioactive anti-SARS-CoV natural products and identification of 3β,12-diacetoxyabieta-6,8,11,13-tetraene as a potential inhibitor of SARS-CoV-2 virus and its infection related pathways by MD simulation and network pharmacology
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    Article
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